# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_PcCr(CPPh3)2
_database_code_depnum_ccdc_archive 'CCDC 1573726'
_audit_update_record             
;
2017-09-09 deposited with the CCDC.
2017-12-11 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_formula_sum            'C76 H65 Cr N8 O3 P2'
_chemical_formula_moiety         'C76 H65 Cr N8 O3 P2'
_chemical_formula_weight         1252.35
#=============================================================
# 6. CRYSTAL DATA

_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_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

#------------------------------------------------
_cell_length_a                   12.6533(11)
_cell_length_b                   13.4790(11)
_cell_length_c                   19.7139(17)
_cell_angle_alpha                78.8950(16)
_cell_angle_beta                 81.5270(16)
_cell_angle_gamma                80.4130(16)
_cell_volume                     3230.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9588
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      25.41

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.154

_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
# Non-dispersive F(000): 
_exptl_crystal_F_000             1310
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_absorpt_correction_T_min  0.6271
_exptl_absorpt_correction_T_max  0.7452

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'φ and ω scans'
_diffrn_ambient_temperature      150(2)
_diffrn_reflns_number            45151
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_theta_min         1.555
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23

#==========================================================================
# 8. REFINEMENT DATA


# The values actually used during refinement 
# The I/u(I) cutoff below was used for refinement as 
# well as the _gt R-factors: 
_reflns_number_total             11814
_reflns_number_gt                8004
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1394P)²+10.2937P] where P=(Fo²+2Fc²)/3'


_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .



_refine_ls_number_reflns         11814
_refine_ls_number_parameters     843
_refine_ls_number_restraints     990
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0889
_refine_ls_wR_factor_ref         0.2673
_refine_ls_wR_factor_gt          0.2334
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000








_refine_diff_density_max         1.505
_refine_diff_density_min         -0.768

#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'


#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

# Replace trailing . with the number of unfound
# hydrogen atoms attaced to relavent atom
# TODO check _oxford_atom_site_special_shape
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
P1 P 0.58389(10) 0.25606(9) 0.60546(6) 0.0243(3) Uani 1 1 d . U . . .
O1 O 0.7879(4) -0.1023(3) 0.4751(2) 0.0504(10) Uani 1 1 d . U . . .
N1 N 0.5405(3) 0.5414(3) 0.58255(19) 0.0235(8) Uani 1 1 d . U . . .
C1 C 0.6394(4) 0.5689(3) 0.5875(2) 0.0260(10) Uani 1 1 d . U . . .
Cr2 Cr 0.000000 1.000000 0.000000 0.0212(3) Uani 1 2 d S U P . .
Cr02 Cr 0.500000 0.500000 0.500000 0.0214(3) Uani 1 2 d S U P . .
P2 P 0.25728(10) 0.99613(11) -0.10522(7) 0.0304(3) Uani 1 1 d . U . . .
O2 O 0.7574(4) 0.1121(4) 0.4130(3) 0.0702(14) Uani 1 1 d . U . . .
N2 N 0.7264(3) 0.5641(3) 0.5421(2) 0.0277(9) Uani 1 1 d . U . . .
C2 C 0.7317(4) 0.5333(3) 0.4815(3) 0.0266(9) Uani 1 1 d . U . . .
N3 N 0.6499(3) 0.5019(3) 0.4548(2) 0.0243(8) Uani 1 1 d . U . . .
C3 C 0.8280(4) 0.5276(4) 0.4314(3) 0.0316(10) Uani 1 1 d . U . . .
N4 N 0.6359(3) 0.4407(3) 0.3485(2) 0.0298(9) Uani 1 1 d . U . . .
C4 C 0.9299(4) 0.5526(4) 0.4305(4) 0.0436(13) Uani 1 1 d . U . . .
H4 H 0.947265 0.579955 0.467695 0.052 Uiso 1 1 calc R U . . .
N5 N -0.0197(3) 0.9375(3) -0.07957(19) 0.0218(8) Uani 1 1 d . U . . .
C5 C 1.0054(5) 0.5369(5) 0.3744(4) 0.0570(17) Uani 1 1 d . U . . .
H5 H 1.076166 0.552546 0.373558 0.068 Uiso 1 1 calc R U . . .
N6 N 0.0337(3) 0.7582(3) -0.0332(2) 0.0282(9) Uani 1 1 d . U . . .
C6 C 0.9803(5) 0.4986(5) 0.3187(4) 0.065(2) Uani 1 1 d . U . . .
H6 H 1.034350 0.488193 0.280825 0.078 Uiso 1 1 calc R U . . .
N7 N 0.0565(3) 0.8640(3) 0.04924(19) 0.0226(8) Uani 1 1 d . U . . .
C7 C 0.8776(5) 0.4754(4) 0.3178(4) 0.0494(15) Uani 1 1 d . U . . .
H7 H 0.860132 0.450067 0.279731 0.059 Uiso 1 1 calc R U . . .
N8 N 0.1024(3) 0.9126(3) 0.1534(2) 0.0258(8) Uani 1 1 d . U . . .
C8 C 0.8006(4) 0.4907(4) 0.3753(3) 0.0331(11) Uani 1 1 d . U . . .
C9 C 0.6884(4) 0.4754(3) 0.3910(3) 0.0271(10) Uani 1 1 d . U . . .
C10 C 0.5320(4) 0.4320(3) 0.3617(2) 0.0272(10) Uani 1 1 d . U . . .
C11 C 0.4757(4) 0.3887(4) 0.3181(3) 0.0312(10) Uani 1 1 d . U . . .
C12 C 0.5113(5) 0.3519(4) 0.2558(3) 0.0408(12) Uani 1 1 d . U . . .
H12 H 0.584059 0.351362 0.235091 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4368(6) 0.3163(4) 0.2254(3) 0.0478(14) Uani 1 1 d . U . . .
H13 H 0.458720 0.291690 0.182738 0.057 Uiso 1 1 calc R U . . .
C14 C 0.3306(5) 0.3155(4) 0.2556(3) 0.0449(13) Uani 1 1 d . U . . .
H14 H 0.281573 0.290055 0.233393 0.054 Uiso 1 1 calc R U . . .
C15 C 0.2946(5) 0.3514(4) 0.3181(3) 0.0364(12) Uani 1 1 d . U . . .
H15 H 0.222090 0.350569 0.338933 0.044 Uiso 1 1 calc R U . . .
C16 C 0.3689(4) 0.3887(3) 0.3488(3) 0.0298(10) Uani 1 1 d . U . . .
C17 C 0.5280(4) 0.3311(3) 0.5344(2) 0.0253(10) Uani 1 1 d . U . . .
H17A H 0.455937 0.309920 0.537482 0.030 Uiso 1 1 calc R U . . .
H17B H 0.571004 0.304841 0.493797 0.030 Uiso 1 1 calc R U . . .
C18 C 0.5574(4) 0.1238(4) 0.6204(3) 0.0311(11) Uani 1 1 d . U . . .
C19 C 0.5916(7) 0.0543(5) 0.6761(4) 0.072(2) Uani 1 1 d . U . . .
H19 H 0.628821 0.075598 0.708046 0.087 Uiso 1 1 calc R U . . .
C20 C 0.5730(7) -0.0458(5) 0.6869(4) 0.074(2) Uani 1 1 d . U . . .
H20 H 0.600597 -0.093397 0.724594 0.089 Uiso 1 1 calc R U . . .
C21 C 0.5154(5) -0.0766(4) 0.6439(3) 0.0478(14) Uani 1 1 d . U . . .
H21 H 0.502691 -0.145570 0.651060 0.057 Uiso 1 1 calc R U . . .
C22 C 0.4768(7) -0.0086(5) 0.5911(4) 0.066(2) Uani 1 1 d . U . . .
H22 H 0.433844 -0.028959 0.561944 0.080 Uiso 1 1 calc R U . . .
C23 C 0.4990(6) 0.0929(5) 0.5783(4) 0.0551(17) Uani 1 1 d . U . . .
H23 H 0.472828 0.139789 0.539901 0.066 Uiso 1 1 calc R U . . .
C24 C 0.7288(4) 0.2494(3) 0.5952(3) 0.0258(10) Uani 1 1 d . U . . .
C25 C 0.7883(4) 0.2057(4) 0.6505(3) 0.0344(12) Uani 1 1 d . U . . .
H25 H 0.752185 0.184739 0.695491 0.041 Uiso 1 1 calc R U . . .
C26 C 0.9005(4) 0.1928(4) 0.6395(3) 0.0393(12) Uani 1 1 d . U . . .
H26 H 0.940999 0.162638 0.677047 0.047 Uiso 1 1 calc R U . . .
C27 C 0.9531(4) 0.2236(4) 0.5744(3) 0.0390(12) Uani 1 1 d . U . . .
H27 H 1.029742 0.213685 0.566827 0.047 Uiso 1 1 calc R U . . .
C28 C 0.8937(4) 0.2689(4) 0.5201(3) 0.0386(12) Uani 1 1 d . U . . .
H28 H 0.930034 0.292077 0.475543 0.046 Uiso 1 1 calc R U . . .
C29 C 0.7830(4) 0.2809(4) 0.5299(3) 0.0321(11) Uani 1 1 d . U . . .
H29 H 0.743215 0.310685 0.491920 0.039 Uiso 1 1 calc R U . . .
C30 C 0.5281(4) 0.3002(4) 0.6855(2) 0.0277(10) Uani 1 1 d . U . . .
C31 C 0.5834(4) 0.3532(4) 0.7192(3) 0.0327(11) Uani 1 1 d . U . . .
H31 H 0.654117 0.366604 0.700256 0.039 Uiso 1 1 calc R U . . .
C32 C 0.5358(5) 0.3866(4) 0.7803(3) 0.0405(12) Uani 1 1 d . U . . .
H32 H 0.574568 0.421450 0.803797 0.049 Uiso 1 1 calc R U . . .
C33 C 0.4323(6) 0.3692(5) 0.8069(3) 0.0549(16) Uani 1 1 d . U . . .
H33 H 0.399456 0.392546 0.848551 0.066 Uiso 1 1 calc R U . . .
C34 C 0.3761(6) 0.3181(7) 0.7732(4) 0.070(2) Uani 1 1 d . U . . .
H34 H 0.304486 0.306904 0.791409 0.083 Uiso 1 1 calc R U . . .
C35 C 0.4241(5) 0.2827(6) 0.7125(3) 0.0527(16) Uani 1 1 d . U . . .
H35 H 0.385729 0.246651 0.689681 0.063 Uiso 1 1 calc R U . . .
C36 C -0.0036(4) 0.8343(4) -0.0811(2) 0.0248(10) Uani 1 1 d . U . . .
C37 C 0.0633(4) 0.7735(4) 0.0265(3) 0.0264(10) Uani 1 1 d . U . . .
C38 C 0.1088(4) 0.6911(4) 0.0772(3) 0.0305(11) Uani 1 1 d . U . . .
C39 C 0.1333(5) 0.5853(4) 0.0797(3) 0.0390(13) Uani 1 1 d . U . . .
H39 H 0.118978 0.553909 0.043460 0.047 Uiso 1 1 calc R U . . .
C40 C 0.1793(5) 0.5279(4) 0.1373(3) 0.0416(13) Uani 1 1 d . U . . .
H40 H 0.196538 0.455901 0.140489 0.050 Uiso 1 1 calc R U . . .
C41 C 0.2006(4) 0.5740(4) 0.1907(3) 0.0382(12) Uani 1 1 d . U . . .
H41 H 0.232124 0.532686 0.229393 0.046 Uiso 1 1 calc R U . . .
C42 C 0.1771(4) 0.6778(4) 0.1884(3) 0.0310(11) Uani 1 1 d . U . . .
H42 H 0.191901 0.708382 0.224896 0.037 Uiso 1 1 calc R U . . .
C43 C 0.1308(4) 0.7371(4) 0.1311(2) 0.0262(10) Uani 1 1 d . U . . .
C44 C 0.0966(4) 0.8451(4) 0.1129(2) 0.0237(9) Uani 1 1 d . U . . .
C45 C 0.0663(4) 1.0112(4) 0.1383(2) 0.0235(9) Uani 1 1 d . U . . .
C46 C 0.0743(4) 1.0847(4) 0.1810(3) 0.0292(10) Uani 1 1 d . U . . .
C47 C 0.1110(4) 1.0740(5) 0.2459(3) 0.0381(12) Uani 1 1 d . U . . .
H47 H 0.138222 1.008712 0.269858 0.046 Uiso 1 1 calc R U . . .
C48 C 0.1065(5) 1.1605(5) 0.2741(3) 0.0503(15) Uani 1 1 d . U . . .
H48 H 0.131048 1.154766 0.318193 0.060 Uiso 1 1 calc R U . . .
C49 C 0.0665(5) 1.2568(5) 0.2391(3) 0.0522(16) Uani 1 1 d . U . . .
H49 H 0.062794 1.315182 0.260215 0.063 Uiso 1 1 calc R U . . .
C50 C 0.0324(5) 1.2682(4) 0.1744(3) 0.0420(14) Uani 1 1 d . U . . .
H50 H 0.007295 1.333928 0.150080 0.050 Uiso 1 1 calc R U . . .
C51 C 0.0358(4) 1.1812(4) 0.1457(3) 0.0302(11) Uani 1 1 d . U . . .
C52 C 0.1721(4) 1.0301(4) -0.0336(2) 0.0286(10) Uani 1 1 d . U . . .
H52A H 0.169143 1.105008 -0.038573 0.034 Uiso 1 1 calc R U . . .
H52B H 0.211339 0.999835 0.007012 0.034 Uiso 1 1 calc R U . . .
C53 C 0.2163(4) 1.0699(4) -0.1857(3) 0.0318(11) Uani 1 1 d . U . . .
C54 C 0.1436(4) 1.1592(4) -0.1836(3) 0.0378(12) Uani 1 1 d . U . . .
H54 H 0.111196 1.176987 -0.140189 0.045 Uiso 1 1 calc R U . . .
C55 C 0.1185(5) 1.2223(6) -0.2456(3) 0.0550(16) Uani 1 1 d . U . . .
H55 H 0.069931 1.284035 -0.244598 0.066 Uiso 1 1 calc R U . . .
C56 C 0.1647(5) 1.1949(6) -0.3089(3) 0.0608(17) Uani 1 1 d . U . . .
H56 H 0.147268 1.237519 -0.351192 0.073 Uiso 1 1 calc R U . . .
C57 C 0.2359(6) 1.1060(6) -0.3105(3) 0.0598(17) Uani 1 1 d . U . . .
H57 H 0.266433 1.087184 -0.353979 0.072 Uiso 1 1 calc R U . . .
C58 C 0.2632(5) 1.0438(5) -0.2495(3) 0.0462(14) Uani 1 1 d . U . . .
H58 H 0.313768 0.983505 -0.251112 0.055 Uiso 1 1 calc R U . . .
C59 C 0.3976(4) 1.0163(5) -0.1084(3) 0.0437(13) Uani 1 1 d . U . . .
C60 C 0.4184(6) 1.1031(7) -0.0937(6) 0.102(4) Uani 1 1 d . U . . .
H60 H 0.360168 1.150266 -0.077540 0.123 Uiso 1 1 calc R U . . .
C61 C 0.5243(7) 1.1268(8) -0.1016(7) 0.124(4) Uani 1 1 d . U . . .
H61 H 0.536527 1.191027 -0.093697 0.148 Uiso 1 1 calc R U . . .
C62 C 0.6070(6) 1.0587(8) -0.1201(4) 0.083(2) Uani 1 1 d . U . . .
H62 H 0.678467 1.074623 -0.125584 0.100 Uiso 1 1 calc R U . . .
C63 C 0.5896(7) 0.9635(10) -0.1316(6) 0.110(4) Uani 1 1 d . U . . .
H63 H 0.648587 0.914116 -0.143980 0.132 Uiso 1 1 calc R U . . .
C64 C 0.4847(6) 0.9431(9) -0.1245(6) 0.098(3) Uani 1 1 d . U . . .
H64 H 0.471633 0.878237 -0.130670 0.118 Uiso 1 1 calc R U . . .
C65 C 0.2668(5) 0.8624(5) -0.1046(3) 0.0448(13) Uani 1 1 d . U . . .
C66 C 0.2317(5) 0.8223(5) -0.1551(4) 0.0516(15) Uani 1 1 d . U . . .
H66 H 0.199034 0.866438 -0.192276 0.062 Uiso 1 1 calc R U . . .
C67 C 0.2443(6) 0.7153(5) -0.1514(5) 0.0681(19) Uani 1 1 d . U . . .
H67 H 0.221685 0.686995 -0.186465 0.082 Uiso 1 1 calc R U . . .
C68 C 0.2894(7) 0.6530(6) -0.0965(5) 0.087(2) Uani 1 1 d . U . . .
H68 H 0.298534 0.581105 -0.094176 0.104 Uiso 1 1 calc R U . . .
C69 C 0.3219(8) 0.6920(7) -0.0448(5) 0.095(3) Uani 1 1 d . U . . .
H69 H 0.352240 0.647646 -0.006766 0.114 Uiso 1 1 calc R U . . .
C70 C 0.3098(6) 0.7956(6) -0.0488(4) 0.073(2) Uani 1 1 d . U . . .
H70 H 0.331125 0.822831 -0.012691 0.087 Uiso 1 1 calc R U . . .
C71 C 0.7687(7) -0.1835(6) 0.5304(4) 0.074(2) Uani 1 1 d . U . . .
H71A H 0.711138 -0.159056 0.564857 0.111 Uiso 1 1 calc R U . . .
H71B H 0.834801 -0.208967 0.552411 0.111 Uiso 1 1 calc R U . . .
H71C H 0.746693 -0.238771 0.512297 0.111 Uiso 1 1 calc R U . . .
C72 C 0.8291(6) -0.0234(5) 0.4960(4) 0.0608(17) Uani 1 1 d . U . . .
H72A H 0.894988 -0.051670 0.518745 0.073 Uiso 1 1 calc R U . . .
H72B H 0.774932 0.008565 0.529967 0.073 Uiso 1 1 calc R U . . .
C73 C 0.8551(6) 0.0550(5) 0.4333(4) 0.0621(18) Uani 1 1 d . U . . .
H73A H 0.901233 0.100718 0.444644 0.074 Uiso 1 1 calc R U . . .
H73B H 0.894793 0.021072 0.394917 0.074 Uiso 1 1 calc R U . . .
C74 C 0.7774(8) 0.1872(6) 0.3529(5) 0.087(3) Uani 1 1 d . U . . .
H74A H 0.820288 0.154200 0.315626 0.131 Uiso 1 1 calc R U . . .
H74B H 0.817008 0.237201 0.364313 0.131 Uiso 1 1 calc R U . . .
H74C H 0.708504 0.222045 0.337300 0.131 Uiso 1 1 calc R U . . .
O3 O 0.7674(8) 0.5913(9) 0.0676(8) 0.121(5) Uani 0.5 1 d D U P A 2
O4 O 0.6606(15) 0.668(2) 0.0005(8) 0.264(14) Uani 0.5 1 d D U P A 2
C75 C 0.8497(14) 0.578(2) 0.1064(13) 0.176(10) Uani 0.5 1 d D U P A 2
H75A H 0.829812 0.537939 0.152242 0.265 Uiso 0.25 1 calc R U P A 2
H75B H 0.914056 0.541305 0.083086 0.265 Uiso 0.25 1 calc R U P A 2
H75C H 0.864964 0.644538 0.112027 0.265 Uiso 0.25 1 calc R U P A 2
H75D H 0.909410 0.611249 0.079328 0.265 Uiso 0.25 1 calc R U P A 2
H75E H 0.825165 0.607883 0.148484 0.265 Uiso 0.25 1 calc R U P A 2
H75F H 0.874257 0.504650 0.119543 0.265 Uiso 0.25 1 calc R U P A 2
C76 C 0.8135(14) 0.6436(13) 0.0128(11) 0.147(7) Uani 0.5 1 d D U P A 2
H76A H 0.868735 0.678726 0.025326 0.177 Uiso 0.5 1 calc R U P A 2
H76B H 0.848920 0.598472 -0.020601 0.177 Uiso 0.5 1 calc R U P A 2
C77 C 0.7414(19) 0.7065(18) -0.0130(11) 0.171(9) Uani 0.5 1 d D U P A 2
H77A H 0.731821 0.769944 0.006841 0.205 Uiso 0.5 1 calc R U P A 2
H77B H 0.759674 0.723704 -0.064093 0.205 Uiso 0.5 1 calc R U P A 2
C78 C 0.6185(16) 0.651(2) -0.0491(12) 0.172(12) Uani 0.5 1 d D U P A 2
H78A H 0.553393 0.619769 -0.030958 0.258 Uiso 0.25 1 calc R U P A 2
H78B H 0.599144 0.716290 -0.079888 0.258 Uiso 0.25 1 calc R U P A 2
H78C H 0.669886 0.605632 -0.075189 0.258 Uiso 0.25 1 calc R U P A 2
H78D H 0.661556 0.674691 -0.093065 0.258 Uiso 0.25 1 calc R U P A 2
H78E H 0.615805 0.578171 -0.044136 0.258 Uiso 0.25 1 calc R U P A 2
H78F H 0.545063 0.688828 -0.048834 0.258 Uiso 0.25 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C17 1.730(4) . ?
P1 C30 1.798(5) . ?
P1 C24 1.804(5) . ?
P1 C18 1.829(5) . ?
O1 C72 1.411(8) . ?
O1 C71 1.413(8) . ?
N1 C1 1.385(6) . ?
N1 C10 1.387(6) 2_666 ?
N1 Cr02 1.978(4) . ?
C1 N2 1.313(6) . ?
C1 C16 1.459(7) 2_666 ?
Cr2 N7 1.974(4) 2_575 ?
Cr2 N7 1.974(4) . ?
Cr2 N5 1.982(4) . ?
Cr2 N5 1.982(4) 2_575 ?
Cr2 C52 2.261(5) . ?
Cr2 C52 2.261(5) 2_575 ?
Cr02 N3 1.975(4) 2_666 ?
Cr02 N3 1.975(4) . ?
Cr02 C17 2.231(5) . ?
Cr02 C17 2.231(5) 2_666 ?
P2 C52 1.732(5) . ?
P2 C65 1.785(6) . ?
P2 C53 1.799(5) . ?
P2 C59 1.831(6) . ?
O2 C73 1.412(8) . ?
O2 C74 1.424(9) . ?
N2 C2 1.329(7) . ?
C2 N3 1.386(6) . ?
C2 C3 1.452(7) . ?
N3 C9 1.370(6) . ?
C3 C4 1.382(7) . ?
C3 C8 1.404(8) . ?
N4 C10 1.323(6) . ?
N4 C9 1.335(7) . ?
C4 C5 1.375(9) . ?
N5 C36 1.377(6) . ?
N5 C45 1.387(6) 2_575 ?
C5 C6 1.396(11) . ?
N6 C36 1.329(6) . ?
N6 C37 1.347(6) . ?
C6 C7 1.390(9) . ?
N7 C37 1.365(6) . ?
N7 C44 1.385(6) . ?
C7 C8 1.405(8) . ?
N8 C45 1.323(6) . ?
N8 C44 1.337(6) . ?
C8 C9 1.449(7) . ?
C10 C11 1.449(7) . ?
C11 C16 1.396(8) . ?
C11 C12 1.399(8) . ?
C12 C13 1.380(8) . ?
C13 C14 1.388(9) . ?
C14 C15 1.397(8) . ?
C15 C16 1.395(7) . ?
C18 C23 1.351(8) . ?
C18 C19 1.371(8) . ?
C19 C20 1.379(9) . ?
C20 C21 1.357(10) . ?
C21 C22 1.340(9) . ?
C22 C23 1.410(9) . ?
C24 C29 1.390(7) . ?
C24 C25 1.396(7) . ?
C25 C26 1.391(8) . ?
C26 C27 1.377(8) . ?
C27 C28 1.385(8) . ?
C28 C29 1.372(7) . ?
C30 C35 1.386(8) . ?
C30 C31 1.387(7) . ?
C31 C32 1.386(8) . ?
C32 C33 1.378(9) . ?
C33 C34 1.378(10) . ?
C34 C35 1.391(9) . ?
C36 C51 1.453(7) 2_575 ?
C37 C38 1.447(6) . ?
C38 C39 1.401(7) . ?
C38 C43 1.410(7) . ?
C39 C40 1.390(8) . ?
C40 C41 1.401(8) . ?
C41 C42 1.374(7) . ?
C42 C43 1.397(7) . ?
C43 C44 1.439(6) . ?
C45 C46 1.443(7) . ?
C46 C47 1.398(7) . ?
C46 C51 1.398(7) . ?
C47 C48 1.375(8) . ?
C48 C49 1.399(9) . ?
C49 C50 1.379(8) . ?
C50 C51 1.390(7) . ?
C53 C54 1.391(8) . ?
C53 C58 1.393(8) . ?
C54 C55 1.394(8) . ?
C55 C56 1.387(10) . ?
C56 C57 1.376(11) . ?
C57 C58 1.379(9) . ?
C59 C60 1.332(11) . ?
C59 C64 1.394(10) . ?
C60 C61 1.408(11) . ?
C61 C62 1.330(14) . ?
C62 C63 1.403(14) . ?
C63 C64 1.382(12) . ?
C65 C66 1.378(9) . ?
C65 C70 1.395(9) . ?
C66 C67 1.413(9) . ?
C67 C68 1.368(13) . ?
C68 C69 1.374(14) . ?
C69 C70 1.368(12) . ?
C72 C73 1.498(10) . ?
O3 C76 1.290(15) . ?
O3 C75 1.349(15) . ?
O4 C77 1.196(16) . ?
O4 C78 1.250(15) . ?
C75 C76 1.971(17) . ?
C76 C77 1.234(16) . ?

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
C17 P1 C30 112.1(2) . . ?
C17 P1 C24 111.8(2) . . ?
C30 P1 C24 109.4(2) . . ?
C17 P1 C18 113.2(2) . . ?
C30 P1 C18 104.1(2) . . ?
C24 P1 C18 105.8(2) . . ?
C72 O1 C71 112.8(6) . . ?
C1 N1 C10 108.7(4) . 2_666 ?
C1 N1 Cr02 125.5(3) . . ?
C10 N1 Cr02 124.6(3) 2_666 . ?
N2 C1 N1 127.5(4) . . ?
N2 C1 C16 123.8(4) . 2_666 ?
N1 C1 C16 108.6(4) . 2_666 ?
N7 Cr2 N7 180.0 2_575 . ?
N7 Cr2 N5 90.22(15) 2_575 . ?
N7 Cr2 N5 89.79(15) . . ?
N7 Cr2 N5 89.78(15) 2_575 2_575 ?
N7 Cr2 N5 90.21(15) . 2_575 ?
N5 Cr2 N5 180.0 . 2_575 ?
N7 Cr2 C52 91.32(16) 2_575 . ?
N7 Cr2 C52 88.68(16) . . ?
N5 Cr2 C52 98.50(17) . . ?
N5 Cr2 C52 81.50(17) 2_575 . ?
N7 Cr2 C52 88.68(16) 2_575 2_575 ?
N7 Cr2 C52 91.32(16) . 2_575 ?
N5 Cr2 C52 81.50(17) . 2_575 ?
N5 Cr2 C52 98.50(17) 2_575 2_575 ?
C52 Cr2 C52 180.0 . 2_575 ?
N3 Cr02 N3 180.0 2_666 . ?
N3 Cr02 N1 89.80(16) 2_666 2_666 ?
N3 Cr02 N1 90.19(16) . 2_666 ?
N3 Cr02 N1 90.20(16) 2_666 . ?
N3 Cr02 N1 89.80(16) . . ?
N1 Cr02 N1 180.0 2_666 . ?
N3 Cr02 C17 87.77(16) 2_666 . ?
N3 Cr02 C17 92.22(16) . . ?
N1 Cr02 C17 81.54(16) 2_666 . ?
N1 Cr02 C17 98.46(16) . . ?
N3 Cr02 C17 92.23(16) 2_666 2_666 ?
N3 Cr02 C17 87.78(16) . 2_666 ?
N1 Cr02 C17 98.46(16) 2_666 2_666 ?
N1 Cr02 C17 81.54(16) . 2_666 ?
C17 Cr02 C17 180.0 . 2_666 ?
C52 P2 C65 110.3(3) . . ?
C52 P2 C53 112.0(2) . . ?
C65 P2 C53 111.5(3) . . ?
C52 P2 C59 115.1(3) . . ?
C65 P2 C59 103.8(3) . . ?
C53 P2 C59 103.8(2) . . ?
C73 O2 C74 110.8(6) . . ?
C1 N2 C2 124.1(4) . . ?
N2 C2 N3 127.4(4) . . ?
N2 C2 C3 124.1(5) . . ?
N3 C2 C3 108.5(4) . . ?
C9 N3 C2 109.3(4) . . ?
C9 N3 Cr02 125.3(3) . . ?
C2 N3 Cr02 125.3(3) . . ?
C4 C3 C8 121.0(5) . . ?
C4 C3 C2 132.7(5) . . ?
C8 C3 C2 106.4(4) . . ?
C10 N4 C9 122.8(4) . . ?
C5 C4 C3 118.5(6) . . ?
C36 N5 C45 108.7(4) . 2_575 ?
C36 N5 Cr2 125.3(3) . . ?
C45 N5 Cr2 125.4(3) 2_575 . ?
C4 C5 C6 121.4(6) . . ?
C36 N6 C37 122.7(4) . . ?
C7 C6 C5 121.1(6) . . ?
C37 N7 C44 108.7(4) . . ?
C37 N7 Cr2 126.1(3) . . ?
C44 N7 Cr2 125.2(3) . . ?
C6 C7 C8 117.6(6) . . ?
C45 N8 C44 123.6(4) . . ?
C3 C8 C7 120.5(5) . . ?
C3 C8 C9 107.5(4) . . ?
C7 C8 C9 132.0(5) . . ?
N4 C9 N3 128.2(4) . . ?
N4 C9 C8 123.4(5) . . ?
N3 C9 C8 108.4(4) . . ?
N4 C10 N1 128.2(5) . 2_666 ?
N4 C10 C11 123.3(5) . . ?
N1 C10 C11 108.4(4) 2_666 . ?
C16 C11 C12 121.3(5) . . ?
C16 C11 C10 107.6(4) . . ?
C12 C11 C10 131.1(5) . . ?
C13 C12 C11 117.5(6) . . ?
C12 C13 C14 121.7(6) . . ?
C13 C14 C15 121.1(5) . . ?
C16 C15 C14 117.7(6) . . ?
C15 C16 C11 120.7(5) . . ?
C15 C16 C1 132.7(5) . 2_666 ?
C11 C16 C1 106.6(4) . 2_666 ?
P1 C17 Cr02 131.8(3) . . ?
C23 C18 C19 117.9(5) . . ?
C23 C18 P1 120.6(4) . . ?
C19 C18 P1 121.4(4) . . ?
C18 C19 C20 121.5(6) . . ?
C21 C20 C19 120.2(6) . . ?
C22 C21 C20 119.2(6) . . ?
C21 C22 C23 120.7(6) . . ?
C18 C23 C22 120.4(6) . . ?
C29 C24 C25 119.3(5) . . ?
C29 C24 P1 119.5(4) . . ?
C25 C24 P1 121.0(4) . . ?
C26 C25 C24 119.8(5) . . ?
C27 C26 C25 120.3(5) . . ?
C26 C27 C28 119.7(5) . . ?
C29 C28 C27 120.7(5) . . ?
C28 C29 C24 120.2(5) . . ?
C35 C30 C31 119.6(5) . . ?
C35 C30 P1 117.6(4) . . ?
C31 C30 P1 122.8(4) . . ?
C32 C31 C30 120.3(5) . . ?
C33 C32 C31 119.8(6) . . ?
C34 C33 C32 120.2(6) . . ?
C33 C34 C35 120.2(6) . . ?
C30 C35 C34 119.8(6) . . ?
N6 C36 N5 128.1(4) . . ?
N6 C36 C51 123.2(4) . 2_575 ?
N5 C36 C51 108.6(4) . 2_575 ?
N6 C37 N7 127.7(4) . . ?
N6 C37 C38 122.8(4) . . ?
N7 C37 C38 109.5(4) . . ?
C39 C38 C43 120.9(4) . . ?
C39 C38 C37 133.0(5) . . ?
C43 C38 C37 106.1(4) . . ?
C40 C39 C38 117.5(5) . . ?
C39 C40 C41 121.3(5) . . ?
C42 C41 C40 121.5(5) . . ?
C41 C42 C43 118.3(5) . . ?
C42 C43 C38 120.5(4) . . ?
C42 C43 C44 132.3(5) . . ?
C38 C43 C44 107.1(4) . . ?
N8 C44 N7 127.8(4) . . ?
N8 C44 C43 123.6(4) . . ?
N7 C44 C43 108.6(4) . . ?
N8 C45 N5 127.6(4) . 2_575 ?
N8 C45 C46 123.9(4) . . ?
N5 C45 C46 108.5(4) 2_575 . ?
C47 C46 C51 120.6(5) . . ?
C47 C46 C45 132.1(5) . . ?
C51 C46 C45 107.3(4) . . ?
C48 C47 C46 118.2(5) . . ?
C47 C48 C49 121.2(5) . . ?
C50 C49 C48 121.0(5) . . ?
C49 C50 C51 118.3(5) . . ?
C50 C51 C46 120.8(5) . . ?
C50 C51 C36 132.4(5) . 2_575 ?
C46 C51 C36 106.7(4) . 2_575 ?
P2 C52 Cr2 127.7(3) . . ?
C54 C53 C58 119.9(5) . . ?
C54 C53 P2 118.8(4) . . ?
C58 C53 P2 121.0(4) . . ?
C53 C54 C55 119.7(6) . . ?
C56 C55 C54 119.8(7) . . ?
C57 C56 C55 120.2(6) . . ?
C56 C57 C58 120.7(6) . . ?
C57 C58 C53 119.7(6) . . ?
C60 C59 C64 118.1(7) . . ?
C60 C59 P2 119.4(5) . . ?
C64 C59 P2 122.4(6) . . ?
C59 C60 C61 121.9(9) . . ?
C62 C61 C60 119.6(10) . . ?
C61 C62 C63 120.5(8) . . ?
C64 C63 C62 118.4(9) . . ?
C63 C64 C59 121.1(9) . . ?
C66 C65 C70 118.8(6) . . ?
C66 C65 P2 123.5(5) . . ?
C70 C65 P2 117.7(6) . . ?
C65 C66 C67 119.9(7) . . ?
C68 C67 C66 119.1(8) . . ?
C67 C68 C69 121.6(8) . . ?
C70 C69 C68 119.0(9) . . ?
C69 C70 C65 121.5(9) . . ?
O1 C72 C73 109.1(5) . . ?
O2 C73 C72 108.4(6) . . ?
C76 O3 C75 96.7(11) . . ?
C77 O4 C78 117.7(18) . . ?
O3 C75 C76 40.5(7) . . ?
C77 C76 O3 106.3(14) . . ?
C77 C76 C75 137.8(18) . . ?
O3 C76 C75 42.8(7) . . ?
O4 C77 C76 106.7(16) . . ?

_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_PcCrPh
_database_code_depnum_ccdc_archive 'CCDC 1573730'
_audit_update_record             
;
2017-09-09 deposited with the CCDC.
2017-12-11 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_formula_sum            'C38 H21 Cr N8'
_chemical_formula_moiety         'C38 H21 Cr N8'
_chemical_formula_weight         641.63
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
#------------------------------------------------
_cell_length_a                   10.0731(2)
_cell_length_b                   12.0863(2)
_cell_length_c                   22.7664(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.3950(10)
_cell_angle_gamma                90
_cell_volume                     2754.48(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      3.91
_cell_measurement_theta_max      68.38

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.032

_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
# Non-dispersive F(000): 
_exptl_crystal_F_000             1316
_exptl_absorpt_coefficient_mu    3.792
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_absorpt_correction_T_min  0.6422
_exptl_absorpt_correction_T_max  0.7531

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'φ and ω scans'
_diffrn_ambient_temperature      150(2)
_diffrn_reflns_number            25491
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_theta_min         3.907
_diffrn_reflns_theta_max         68.410
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27

#==========================================================================
# 8. REFINEMENT DATA


# The values actually used during refinement 
# The I/u(I) cutoff below was used for refinement as 
# well as the _gt R-factors: 
_reflns_number_total             5055
_reflns_number_gt                4357
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0521P)²+1.5003P] where P=(Fo²+2Fc²)/3'


_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .



_refine_ls_number_reflns         5055
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000








_refine_diff_density_max         0.310
_refine_diff_density_min         -0.378

#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'


#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

# Replace trailing . with the number of unfound
# hydrogen atoms attaced to relavent atom
# TODO check _oxford_atom_site_special_shape
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 0.55649(3) 0.40830(3) 0.43212(2) 0.01708(11) Uani 1 1 d . . . . .
N1 N 0.42327(16) 0.42664(14) 0.36213(7) 0.0181(3) Uani 1 1 d . . . . .
N2 N 0.27700(16) 0.27108(14) 0.37590(7) 0.0183(3) Uani 1 1 d . . . . .
N3 N 0.44743(16) 0.28722(14) 0.45969(7) 0.0183(3) Uani 1 1 d . . . . .
N4 N 0.57750(16) 0.24475(14) 0.55345(7) 0.0204(4) Uani 1 1 d . . . . .
N5 N 0.66154(17) 0.41219(14) 0.51115(7) 0.0196(4) Uani 1 1 d . . . . .
N6 N 0.80655(17) 0.56889(14) 0.49819(7) 0.0197(4) Uani 1 1 d . . . . .
N7 N 0.64120(16) 0.54944(14) 0.41251(7) 0.0188(3) Uani 1 1 d . . . . .
N8 N 0.51782(17) 0.58587(14) 0.31661(7) 0.0191(3) Uani 1 1 d . . . . .
C1 C 0.4293(2) 0.50466(17) 0.31840(8) 0.0187(4) Uani 1 1 d . . . . .
C2 C 0.3193(2) 0.48596(16) 0.27248(9) 0.0193(4) Uani 1 1 d . . . . .
C3 C 0.2766(2) 0.54331(18) 0.22067(9) 0.0227(4) Uani 1 1 d . . . . .
H3 H 0.324517 0.605478 0.208591 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1616(2) 0.50611(19) 0.18747(9) 0.0265(5) Uani 1 1 d . . . . .
H4 H 0.130419 0.543382 0.151844 0.032 Uiso 1 1 calc R U . . .
C5 C 0.0904(2) 0.41509(19) 0.20516(9) 0.0256(5) Uani 1 1 d . . . . .
H5 H 0.011962 0.391831 0.181325 0.031 Uiso 1 1 calc R U . . .
C6 C 0.1318(2) 0.35802(18) 0.25672(9) 0.0222(4) Uani 1 1 d . . . . .
H6 H 0.083279 0.296154 0.268729 0.027 Uiso 1 1 calc R U . . .
C7 C 0.2478(2) 0.39505(16) 0.29036(9) 0.0187(4) Uani 1 1 d . . . . .
C8 C 0.31591(19) 0.35850(16) 0.34644(8) 0.0176(4) Uani 1 1 d . . . . .
C9 C 0.33863(19) 0.23840(17) 0.42787(8) 0.0178(4) Uani 1 1 d . . . . .
C10 C 0.3004(2) 0.14068(17) 0.45902(8) 0.0196(4) Uani 1 1 d . . . . .
C11 C 0.2009(2) 0.06122(18) 0.44568(9) 0.0244(4) Uani 1 1 d . . . . .
H11 H 0.139453 0.066804 0.411007 0.029 Uiso 1 1 calc R U . . .
C12 C 0.1951(2) -0.02590(19) 0.48471(10) 0.0293(5) Uani 1 1 d . . . . .
H12 H 0.128497 -0.081164 0.476550 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2851(2) -0.03434(18) 0.53595(10) 0.0277(5) Uani 1 1 d . . . . .
H13 H 0.278872 -0.095338 0.561816 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3825(2) 0.04442(18) 0.54946(9) 0.0237(4) Uani 1 1 d . . . . .
H14 H 0.443214 0.038727 0.584398 0.028 Uiso 1 1 calc R U . . .
C15 C 0.3898(2) 0.13270(17) 0.51054(9) 0.0200(4) Uani 1 1 d . . . . .
C16 C 0.4797(2) 0.22592(17) 0.51038(8) 0.0191(4) Uani 1 1 d . . . . .
C17 C 0.6604(2) 0.33008(17) 0.55334(9) 0.0201(4) Uani 1 1 d . . . . .
C18 C 0.7701(2) 0.34857(18) 0.59912(9) 0.0215(4) Uani 1 1 d . . . . .
C19 C 0.8138(2) 0.28978(19) 0.65093(9) 0.0254(5) Uani 1 1 d . . . . .
H19 H 0.768796 0.225078 0.661778 0.030 Uiso 1 1 calc R U . . .
C20 C 0.9248(2) 0.3300(2) 0.68544(9) 0.0278(5) Uani 1 1 d . . . . .
H20 H 0.956369 0.292410 0.720912 0.033 Uiso 1 1 calc R U . . .
C21 C 0.9915(2) 0.42424(19) 0.66953(9) 0.0273(5) Uani 1 1 d . . . . .
H21 H 1.067937 0.449215 0.694200 0.033 Uiso 1 1 calc R U . . .
C22 C 0.9490(2) 0.48241(18) 0.61850(9) 0.0240(4) Uani 1 1 d . . . . .
H22 H 0.994580 0.546939 0.607838 0.029 Uiso 1 1 calc R U . . .
C23 C 0.8367(2) 0.44274(18) 0.58329(9) 0.0211(4) Uani 1 1 d . . . . .
C24 C 0.7676(2) 0.48155(17) 0.52763(8) 0.0193(4) Uani 1 1 d . . . . .
C25 C 0.7470(2) 0.59998(16) 0.44568(8) 0.0185(4) Uani 1 1 d . . . . .
C26 C 0.7889(2) 0.69515(17) 0.41334(9) 0.0194(4) Uani 1 1 d . . . . .
C27 C 0.8884(2) 0.77416(18) 0.42667(9) 0.0243(4) Uani 1 1 d . . . . .
H27 H 0.943975 0.772684 0.463212 0.029 Uiso 1 1 calc R U . . .
C28 C 0.9033(2) 0.85474(19) 0.38486(10) 0.0285(5) Uani 1 1 d . . . . .
H28 H 0.969988 0.909897 0.393082 0.034 Uiso 1 1 calc R U . . .
C29 C 0.8225(2) 0.85706(18) 0.33064(10) 0.0268(5) Uani 1 1 d . . . . .
H29 H 0.836397 0.912931 0.302619 0.032 Uiso 1 1 calc R U . . .
C30 C 0.7229(2) 0.77940(17) 0.31722(9) 0.0223(4) Uani 1 1 d . . . . .
H30 H 0.667892 0.781032 0.280523 0.027 Uiso 1 1 calc R U . . .
C31 C 0.70620(19) 0.69872(17) 0.35945(9) 0.0191(4) Uani 1 1 d . . . . .
C32 C 0.6134(2) 0.60637(17) 0.36021(8) 0.0188(4) Uani 1 1 d . . . . .
C33 C 0.6817(2) 0.30724(17) 0.39308(9) 0.0215(4) Uani 1 1 d . . . . .
C34 C 0.8187(2) 0.30581(18) 0.41137(11) 0.0286(5) Uani 1 1 d . . . . .
H34 H 0.853569 0.351784 0.443262 0.034 Uiso 1 1 calc R U . . .
C35 C 0.9055(2) 0.2383(2) 0.38378(12) 0.0348(5) Uani 1 1 d . . . . .
H35 H 0.998621 0.240243 0.396353 0.042 Uiso 1 1 calc R U . . .
C36 C 0.8571(2) 0.16895(19) 0.33851(10) 0.0316(5) Uani 1 1 d . . . . .
H36 H 0.916122 0.122648 0.319920 0.038 Uiso 1 1 calc R U . . .
C37 C 0.7206(3) 0.1673(2) 0.32024(10) 0.0336(5) Uani 1 1 d . . . . .
H37 H 0.685995 0.119154 0.289276 0.040 Uiso 1 1 calc R U . . .
C38 C 0.6348(2) 0.23589(19) 0.34709(9) 0.0269(5) Uani 1 1 d . . . . .
H38 H 0.542011 0.234293 0.333902 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N3 1.9737(17) . ?
Cr1 N1 1.9780(16) . ?
Cr1 N7 1.9805(17) . ?
Cr1 N5 1.9836(17) . ?
Cr1 C33 2.030(2) . ?
N1 C8 1.375(3) . ?
N1 C1 1.377(3) . ?
N2 C9 1.333(2) . ?
N2 C8 1.334(3) . ?
N3 C9 1.377(3) . ?
N3 C16 1.379(3) . ?
N4 C17 1.327(3) . ?
N4 C16 1.330(3) . ?
N5 C24 1.377(3) . ?
N5 C17 1.382(3) . ?
N6 C25 1.330(3) . ?
N6 C24 1.333(3) . ?
N7 C32 1.377(3) . ?
N7 C25 1.378(3) . ?
N8 C32 1.327(3) . ?
N8 C1 1.330(3) . ?
C1 C2 1.454(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.399(3) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.450(3) . ?
C9 C10 1.452(3) . ?
C10 C11 1.397(3) . ?
C10 C15 1.400(3) . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.445(3) . ?
C17 C18 1.449(3) . ?
C18 C23 1.389(3) . ?
C18 C19 1.405(3) . ?
C19 C20 1.382(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.454(3) . ?
C25 C26 1.453(3) . ?
C26 C27 1.393(3) . ?
C26 C31 1.405(3) . ?
C27 C28 1.382(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.401(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.457(3) . ?
C33 C34 1.397(3) . ?
C33 C38 1.397(3) . ?
C34 C35 1.395(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cr1 N1 89.29(7) . . ?
N3 Cr1 N7 168.33(7) . . ?
N1 Cr1 N7 89.57(7) . . ?
N3 Cr1 N5 89.36(7) . . ?
N1 Cr1 N5 166.78(7) . . ?
N7 Cr1 N5 89.10(7) . . ?
N3 Cr1 C33 95.05(8) . . ?
N1 Cr1 C33 96.52(8) . . ?
N7 Cr1 C33 96.62(8) . . ?
N5 Cr1 C33 96.70(8) . . ?
C8 N1 C1 108.61(16) . . ?
C8 N1 Cr1 125.86(13) . . ?
C1 N1 Cr1 125.33(13) . . ?
C9 N2 C8 123.17(17) . . ?
C9 N3 C16 108.01(17) . . ?
C9 N3 Cr1 126.08(13) . . ?
C16 N3 Cr1 125.22(13) . . ?
C17 N4 C16 123.12(18) . . ?
C24 N5 C17 108.29(16) . . ?
C24 N5 Cr1 125.52(13) . . ?
C17 N5 Cr1 124.65(14) . . ?
C25 N6 C24 123.17(18) . . ?
C32 N7 C25 108.82(17) . . ?
C32 N7 Cr1 125.05(13) . . ?
C25 N7 Cr1 125.76(14) . . ?
C32 N8 C1 123.23(17) . . ?
N8 C1 N1 127.69(18) . . ?
N8 C1 C2 123.55(18) . . ?
N1 C1 C2 108.76(17) . . ?
C3 C2 C7 121.09(19) . . ?
C3 C2 C1 132.03(19) . . ?
C7 C2 C1 106.79(17) . . ?
C4 C3 C2 117.4(2) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C3 C4 C5 121.53(19) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 121.40(19) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 117.34(19) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 H6 121.3 . . ?
C6 C7 C2 121.22(18) . . ?
C6 C7 C8 132.08(19) . . ?
C2 C7 C8 106.67(17) . . ?
N2 C8 N1 127.64(17) . . ?
N2 C8 C7 123.20(18) . . ?
N1 C8 C7 109.16(17) . . ?
N2 C9 N3 127.18(18) . . ?
N2 C9 C10 123.50(18) . . ?
N3 C9 C10 109.30(16) . . ?
C11 C10 C15 120.91(19) . . ?
C11 C10 C9 132.56(18) . . ?
C15 C10 C9 106.51(18) . . ?
C12 C11 C10 117.70(19) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C11 C12 C13 121.4(2) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 121.0(2) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 118.27(19) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
C14 C15 C10 120.70(19) . . ?
C14 C15 C16 132.50(19) . . ?
C10 C15 C16 106.78(17) . . ?
N4 C16 N3 127.65(19) . . ?
N4 C16 C15 122.97(18) . . ?
N3 C16 C15 109.38(17) . . ?
N4 C17 N5 127.80(18) . . ?
N4 C17 C18 123.23(18) . . ?
N5 C17 C18 108.94(17) . . ?
C23 C18 C19 121.2(2) . . ?
C23 C18 C17 106.93(18) . . ?
C19 C18 C17 131.9(2) . . ?
C20 C19 C18 117.2(2) . . ?
C20 C19 H19 121.4 . . ?
C18 C19 H19 121.4 . . ?
C19 C20 C21 121.6(2) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 121.4(2) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 117.5(2) . . ?
C21 C22 H22 121.2 . . ?
C23 C22 H22 121.2 . . ?
C18 C23 C22 121.07(19) . . ?
C18 C23 C24 107.00(18) . . ?
C22 C23 C24 131.9(2) . . ?
N6 C24 N5 127.45(18) . . ?
N6 C24 C23 123.69(18) . . ?
N5 C24 C23 108.84(17) . . ?
N6 C25 N7 127.64(19) . . ?
N6 C25 C26 123.48(18) . . ?
N7 C25 C26 108.87(17) . . ?
C27 C26 C31 120.76(19) . . ?
C27 C26 C25 132.41(19) . . ?
C31 C26 C25 106.83(17) . . ?
C28 C27 C26 117.65(19) . . ?
C28 C27 H27 121.2 . . ?
C26 C27 H27 121.2 . . ?
C27 C28 C29 121.6(2) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C30 C29 C28 121.1(2) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 117.59(19) . . ?
C29 C30 H30 121.2 . . ?
C31 C30 H30 121.2 . . ?
C30 C31 C26 121.26(19) . . ?
C30 C31 C32 132.19(18) . . ?
C26 C31 C32 106.55(17) . . ?
N8 C32 N7 127.90(18) . . ?
N8 C32 C31 123.17(18) . . ?
N7 C32 C31 108.92(17) . . ?
C34 C33 C38 117.1(2) . . ?
C34 C33 Cr1 121.22(16) . . ?
C38 C33 Cr1 121.67(16) . . ?
C35 C34 C33 121.4(2) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C36 C35 C34 120.4(2) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 119.3(2) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C38 C37 C36 120.2(2) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C33 121.6(2) . . ?
C37 C38 H38 119.2 . . ?
C33 C38 H38 119.2 . . ?

_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_LiPcCrCCPh
_database_code_depnum_ccdc_archive 'CCDC 1573727'
_audit_update_record             
;
2017-09-09 deposited with the CCDC.
2017-12-11 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_formula_sum            'C60 H71 Cr Li N8 O10'
_chemical_formula_moiety         'C60 H71 Cr Li N8 O10'
_chemical_formula_weight         1123.18
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
#------------------------------------------------
_cell_length_a                   12.2590(5)
_cell_length_b                   27.9724(12)
_cell_length_c                   17.8044(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.6500(10)
_cell_angle_gamma                90
_cell_volume                     5784.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9381
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      28.98

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.584
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.180

_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
# Non-dispersive F(000): 
_exptl_crystal_F_000             2376
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_absorpt_correction_T_min  0.6360
_exptl_absorpt_correction_T_max  0.7458

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'φ and ω scans'
_diffrn_ambient_temperature      150(2)
_diffrn_reflns_number            53146
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_theta_min         1.410
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

#==========================================================================
# 8. REFINEMENT DATA


# The values actually used during refinement 
# The I/u(I) cutoff below was used for refinement as 
# well as the _gt R-factors: 
_reflns_number_total             10582
_reflns_number_gt                8660
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+8.3243P] where P=(Fo²+2Fc²)/3'


_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .



_refine_ls_number_reflns         10582
_refine_ls_number_parameters     791
_refine_ls_number_restraints     879
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1147
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000








_refine_diff_density_max         0.576
_refine_diff_density_min         -0.483
#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'


#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

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'
Li Li -0.0003 0.0001 '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'
#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

# Replace trailing . with the number of unfound
# hydrogen atoms attaced to relavent atom
# TODO check _oxford_atom_site_special_shape
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 0.40146(3) 0.31381(2) 0.62086(2) 0.01738(10) Uani 1 1 d . U . . .
O1 O 0.41336(14) 0.25427(6) 0.70929(9) 0.0242(4) Uani 1 1 d . U . . .
N1 N 0.28700(15) 0.27665(7) 0.53807(11) 0.0184(4) Uani 1 1 d . U . . .
C1 C 0.30983(19) 0.24513(8) 0.48524(13) 0.0187(5) Uani 1 1 d . U . . .
Li1 Li 0.7414(4) 0.41133(18) 0.3361(4) 0.0469(11) Uani 1 1 d . U . . .
O2 O 0.22428(19) 0.18856(8) 0.74055(14) 0.0542(6) Uani 1 1 d . U . . .
N2 N 0.11090(15) 0.30922(7) 0.55226(11) 0.0196(4) Uani 1 1 d . U . . .
C2 C 0.20059(19) 0.22904(8) 0.42850(13) 0.0201(5) Uani 1 1 d . U . . .
O3 O 0.74900(16) 0.47766(7) 0.39505(12) 0.0387(5) Uani 1 1 d . U . . .
N3 N 0.27653(15) 0.34286(7) 0.65442(11) 0.0186(4) Uani 1 1 d . U . . .
C3 C 0.1740(2) 0.19794(9) 0.36429(14) 0.0246(5) Uani 1 1 d . U . . .
H3 H 0.232913 0.181593 0.350554 0.030 Uiso 1 1 calc R U . . .
O4 O 0.59376(19) 0.44311(7) 0.26469(12) 0.0460(5) Uani 1 1 d . U . . .
N4 N 0.39068(16) 0.39376(7) 0.76235(11) 0.0212(4) Uani 1 1 d . U . . .
C4 C 0.0587(2) 0.19150(9) 0.32080(15) 0.0286(6) Uani 1 1 d . U . . .
H4 H 0.038584 0.170523 0.276509 0.034 Uiso 1 1 calc R U . . .
O5 O 0.6910(2) 0.34294(9) 0.28823(18) 0.0705(8) Uani 1 1 d . U . . .
N5 N 0.51603(15) 0.34826(7) 0.70699(11) 0.0188(4) Uani 1 1 d . U . . .
C5 C -0.0285(2) 0.21526(9) 0.34091(15) 0.0281(6) Uani 1 1 d . U . . .
H5 H -0.106620 0.210392 0.309884 0.034 Uiso 1 1 calc R U . . .
O6 O 0.70491(17) 0.37505(7) 0.43056(13) 0.0468(5) Uani 1 1 d . U . . .
N6 N 0.69230(15) 0.31997(7) 0.68644(11) 0.0199(4) Uani 1 1 d . U . . .
C6 C -0.0024(2) 0.24577(9) 0.40543(14) 0.0243(5) Uani 1 1 d . U . . .
H6 H -0.061352 0.261729 0.419604 0.029 Uiso 1 1 calc R U . . .
O7 O 0.90913(18) 0.40433(8) 0.35196(14) 0.0540(6) Uani 1 1 d . U . . .
N7 N 0.52620(15) 0.28079(7) 0.59234(11) 0.0190(4) Uani 1 1 d . U . . .
C7 C 0.11375(19) 0.25235(8) 0.44907(13) 0.0204(5) Uani 1 1 d . U . . .
O8 O 0.7980(4) 0.44718(17) 0.2196(3) 0.0599(15) Uani 0.578(7) 1 d . U P A 1
C56 C 0.7298(9) 0.4554(4) 0.1387(5) 0.094(3) Uani 0.578(7) 1 d . U P A 1
H56A H 0.764811 0.480914 0.116422 0.141 Uiso 0.578(7) 1 calc R U P A 1
H56B H 0.651854 0.464829 0.136384 0.141 Uiso 0.578(7) 1 calc R U P A 1
H56C H 0.726252 0.425990 0.108044 0.141 Uiso 0.578(7) 1 calc R U P A 1
N8 N 0.41157(16) 0.23080(7) 0.48284(11) 0.0213(4) Uani 1 1 d . U . . .
C8 C 0.16908(18) 0.28209(8) 0.51793(13) 0.0183(5) Uani 1 1 d . U . . .
O9 O 0.3260(3) 0.43928(13) 0.0043(2) 0.0847(13) Uani 0.854(6) 1 d . U P B 1
C57 C 0.4201(5) 0.4329(3) -0.0219(4) 0.115(3) Uani 0.854(6) 1 d . U P B 1
H57A H 0.393340 0.428232 -0.079518 0.173 Uiso 0.854(6) 1 calc R U P B 1
H57B H 0.463692 0.404736 0.003869 0.173 Uiso 0.854(6) 1 calc R U P B 1
H57C H 0.469645 0.461206 -0.008705 0.173 Uiso 0.854(6) 1 calc R U P B 1
C9 C 0.16063(18) 0.33758(8) 0.61473(13) 0.0184(5) Uani 1 1 d . U . . .
O10 O 0.0957(4) 0.44857(17) 0.0182(3) 0.0561(17) Uani 0.533(7) 1 d . U P C 1
C60 C 0.0276(9) 0.4533(4) 0.0671(6) 0.078(3) Uani 0.533(7) 1 d . U P C 1
H60A H -0.020356 0.482012 0.051928 0.116 Uiso 0.533(7) 1 calc R U P C 1
H60B H 0.077047 0.456195 0.122325 0.116 Uiso 0.533(7) 1 calc R U P C 1
H60C H -0.021871 0.425144 0.061368 0.116 Uiso 0.533(7) 1 calc R U P C 1
C10 C 0.09689(19) 0.36854(8) 0.65002(13) 0.0193(5) Uani 1 1 d . U . . .
O11 O 0.1597(6) 0.4193(3) 0.0709(4) 0.077(2) Uani 0.467(7) 1 d . U P C 2
C61 C 0.0462(13) 0.4222(7) 0.0799(9) 0.108(5) Uani 0.467(7) 1 d . U P C 2
H61A H -0.000353 0.445797 0.042497 0.162 Uiso 0.467(7) 1 calc R U P C 2
H61B H 0.053716 0.432056 0.134208 0.162 Uiso 0.467(7) 1 calc R U P C 2
H61C H 0.008639 0.390915 0.069177 0.162 Uiso 0.467(7) 1 calc R U P C 2
C11 C -0.0209(2) 0.37766(9) 0.63149(14) 0.0232(5) Uani 1 1 d . U . . .
H11 H -0.075767 0.361858 0.588599 0.028 Uiso 1 1 calc R U . . .
C12 C -0.0548(2) 0.41037(9) 0.67758(15) 0.0283(6) Uani 1 1 d . U . . .
H12 H -0.134361 0.417097 0.666309 0.034 Uiso 1 1 calc R U . . .
O12 O 0.3545(17) 0.3849(7) 0.0271(12) 0.074(5) Uani 0.146(6) 1 d . U P B 2
C62 C 0.437(3) 0.3872(12) -0.012(2) 0.085(9) Uani 0.146(6) 1 d . U P B 2
H62A H 0.398222 0.389641 -0.069029 0.127 Uiso 0.146(6) 1 calc R U P B 2
H62B H 0.484395 0.358251 -0.000189 0.127 Uiso 0.146(6) 1 calc R U P B 2
H62C H 0.485777 0.415304 0.006737 0.127 Uiso 0.146(6) 1 calc R U P B 2
C13 C 0.0259(2) 0.43389(9) 0.74069(16) 0.0288(6) Uani 1 1 d . U . . .
H13 H -0.000263 0.455976 0.771710 0.035 Uiso 1 1 calc R U . . .
O13 O 0.8235(6) 0.4130(3) 0.1794(4) 0.070(3) Uani 0.422(7) 1 d . U P A 2
C63 C 0.7521(14) 0.4268(5) 0.1074(6) 0.098(4) Uani 0.422(7) 1 d . U P A 2
H63A H 0.787757 0.452951 0.086979 0.147 Uiso 0.422(7) 1 calc R U P A 2
H63B H 0.678872 0.437743 0.112626 0.147 Uiso 0.422(7) 1 calc R U P A 2
H63C H 0.737982 0.399713 0.070665 0.147 Uiso 0.422(7) 1 calc R U P A 2
C14 C 0.1429(2) 0.42561(9) 0.75885(15) 0.0251(5) Uani 1 1 d . U . . .
H14 H 0.197269 0.441928 0.801369 0.030 Uiso 1 1 calc R U . . .
C15 C 0.17855(19) 0.39260(8) 0.71279(13) 0.0202(5) Uani 1 1 d . U . . .
C16 C 0.29058(19) 0.37619(8) 0.71327(13) 0.0191(5) Uani 1 1 d . U . . .
C17 C 0.49229(19) 0.38092(8) 0.75772(13) 0.0198(5) Uani 1 1 d . U . . .
C18 C 0.60078(19) 0.40126(8) 0.80846(13) 0.0217(5) Uani 1 1 d . U . . .
C19 C 0.6247(2) 0.43648(9) 0.86661(14) 0.0275(5) Uani 1 1 d . U . . .
H19 H 0.564651 0.451121 0.881430 0.033 Uiso 1 1 calc R U . . .
C20 C 0.7387(2) 0.44959(10) 0.90234(15) 0.0310(6) Uani 1 1 d . U . . .
H20 H 0.757169 0.473800 0.941837 0.037 Uiso 1 1 calc R U . . .
C21 C 0.8264(2) 0.42768(9) 0.88095(14) 0.0295(6) Uani 1 1 d . U . . .
H21 H 0.903915 0.436986 0.906657 0.035 Uiso 1 1 calc R U . . .
C22 C 0.8031(2) 0.39256(9) 0.82297(14) 0.0238(5) Uani 1 1 d . U . . .
H22 H 0.863391 0.377731 0.808704 0.029 Uiso 1 1 calc R U . . .
C23 C 0.6886(2) 0.37974(8) 0.78631(13) 0.0211(5) Uani 1 1 d . U . . .
C24 C 0.63389(19) 0.34636(8) 0.72211(13) 0.0189(5) Uani 1 1 d . U . . .
C25 C 0.64213(19) 0.28966(8) 0.62640(13) 0.0188(5) Uani 1 1 d . U . . .
C26 C 0.70538(19) 0.26070(8) 0.58764(13) 0.0215(5) Uani 1 1 d . U . . .
C27 C 0.8230(2) 0.25597(9) 0.59810(15) 0.0261(5) Uani 1 1 d . U . . .
H27 H 0.878673 0.274045 0.637226 0.031 Uiso 1 1 calc R U . . .
C28 C 0.8556(2) 0.22431(10) 0.54997(16) 0.0342(6) Uani 1 1 d . U . . .
H28 H 0.934983 0.220822 0.555783 0.041 Uiso 1 1 calc R U . . .
C29 C 0.7741(2) 0.19709(10) 0.49249(16) 0.0339(6) Uani 1 1 d . U . . .
H29 H 0.799461 0.175340 0.460571 0.041 Uiso 1 1 calc R U . . .
C30 C 0.6577(2) 0.20133(9) 0.48146(14) 0.0271(5) Uani 1 1 d . U . . .
H30 H 0.602717 0.182866 0.442534 0.032 Uiso 1 1 calc R U . . .
C31 C 0.62351(19) 0.23367(8) 0.52948(13) 0.0216(5) Uani 1 1 d . U . . .
C32 C 0.51180(19) 0.24761(8) 0.53297(13) 0.0198(5) Uani 1 1 d . U . . .
C33 C 0.38822(19) 0.36678(8) 0.54272(14) 0.0217(5) Uani 1 1 d . U . . .
C34 C 0.3691(2) 0.39712(9) 0.49138(15) 0.0255(5) Uani 1 1 d . U . . .
C35 C 0.3402(2) 0.42957(9) 0.42558(15) 0.0280(5) Uani 1 1 d . U . . .
C36 C 0.3568(3) 0.47878(10) 0.43526(18) 0.0389(7) Uani 1 1 d . U . . .
H36 H 0.389344 0.491735 0.486946 0.047 Uiso 1 1 calc R U . . .
C37 C 0.3261(3) 0.50914(12) 0.3697(2) 0.0552(9) Uani 1 1 d . U . . .
H37 H 0.338763 0.542579 0.376860 0.066 Uiso 1 1 calc R U . . .
C38 C 0.2781(3) 0.49103(16) 0.2953(2) 0.0669(11) Uani 1 1 d . U . . .
H38 H 0.255369 0.511918 0.250871 0.080 Uiso 1 1 calc R U . . .
C39 C 0.2626(3) 0.44250(17) 0.2845(2) 0.0649(10) Uani 1 1 d . U . . .
H39 H 0.230338 0.430003 0.232472 0.078 Uiso 1 1 calc R U . . .
C40 C 0.2935(2) 0.41172(12) 0.34867(17) 0.0438(7) Uani 1 1 d . U . . .
H40 H 0.282924 0.378258 0.340382 0.053 Uiso 1 1 calc R U . . .
C41 C 0.4087(3) 0.26524(10) 0.78729(15) 0.0343(6) Uani 1 1 d . U . . .
H41A H 0.329033 0.272365 0.784098 0.052 Uiso 1 1 calc R U . . .
H41B H 0.457345 0.293061 0.808505 0.052 Uiso 1 1 calc R U . . .
H41C H 0.436419 0.237742 0.822314 0.052 Uiso 1 1 calc R U . . .
C42 C 0.3702(2) 0.20765(9) 0.68310(16) 0.0340(6) Uani 1 1 d . U . . .
H42A H 0.412532 0.183940 0.723104 0.041 Uiso 1 1 calc R U . . .
H42B H 0.385703 0.200428 0.633029 0.041 Uiso 1 1 calc R U . . .
C43 C 0.2427(3) 0.20204(11) 0.66961(18) 0.0450(7) Uani 1 1 d . U . . .
H43A H 0.202825 0.232625 0.650542 0.054 Uiso 1 1 calc R U . . .
H43B H 0.210550 0.177406 0.628557 0.054 Uiso 1 1 calc R U . . .
C44 C 0.1070(3) 0.19049(14) 0.7360(2) 0.0611(10) Uani 1 1 d . U . . .
H44A H 0.077085 0.222749 0.720402 0.092 Uiso 1 1 calc R U . . .
H44B H 0.099783 0.182665 0.787801 0.092 Uiso 1 1 calc R U . . .
H44C H 0.062940 0.167406 0.696462 0.092 Uiso 1 1 calc R U . . .
C45 C 0.8477(3) 0.50130(13) 0.4454(2) 0.0600(10) Uani 1 1 d . U . . .
H45A H 0.889249 0.516695 0.413142 0.090 Uiso 1 1 calc R U . . .
H45B H 0.898191 0.477975 0.481023 0.090 Uiso 1 1 calc R U . . .
H45C H 0.823954 0.525561 0.476679 0.090 Uiso 1 1 calc R U . . .
C46 C 0.6661(3) 0.50892(10) 0.34728(19) 0.0429(7) Uani 1 1 d . U . . .
H46A H 0.697746 0.525551 0.309732 0.052 Uiso 1 1 calc R U . . .
H46B H 0.645709 0.533319 0.380820 0.052 Uiso 1 1 calc R U . . .
C47 C 0.5638(3) 0.48217(11) 0.3036(2) 0.0517(8) Uani 1 1 d . U . . .
H47A H 0.524146 0.470598 0.340540 0.062 Uiso 1 1 calc R U . . .
H47B H 0.510222 0.503333 0.264134 0.062 Uiso 1 1 calc R U . . .
C48 C 0.5008(4) 0.42011(14) 0.2087(2) 0.0794(14) Uani 1 1 d . U . . .
H48A H 0.456916 0.443495 0.169759 0.119 Uiso 1 1 calc R U . . .
H48B H 0.450721 0.405693 0.235742 0.119 Uiso 1 1 calc R U . . .
H48C H 0.530148 0.395108 0.181692 0.119 Uiso 1 1 calc R U . . .
C49 C 0.7276(5) 0.32078(18) 0.2287(4) 0.123(2) Uani 1 1 d . U . . .
H49A H 0.725808 0.344166 0.187313 0.185 Uiso 1 1 calc R U . . .
H49B H 0.676007 0.294121 0.205356 0.185 Uiso 1 1 calc R U . . .
H49C H 0.806262 0.308742 0.252217 0.185 Uiso 1 1 calc R U . . .
C50 C 0.6807(3) 0.30993(12) 0.3450(3) 0.0780(13) Uani 1 1 d . U . . .
H50A H 0.757044 0.296454 0.374548 0.094 Uiso 1 1 calc R U . . .
H50B H 0.629168 0.283365 0.318828 0.094 Uiso 1 1 calc R U . . .
C51 C 0.6323(3) 0.33552(13) 0.3999(2) 0.0689(11) Uani 1 1 d . U . . .
H51A H 0.553162 0.346584 0.371333 0.083 Uiso 1 1 calc R U . . .
H51B H 0.629484 0.314083 0.443470 0.083 Uiso 1 1 calc R U . . .
C52 C 0.6770(3) 0.39700(13) 0.4943(2) 0.0522(8) Uani 1 1 d . U . . .
H52A H 0.729005 0.423983 0.514684 0.078 Uiso 1 1 calc R U . . .
H52B H 0.685328 0.373599 0.536711 0.078 Uiso 1 1 calc R U . . .
H52C H 0.597316 0.408530 0.475253 0.078 Uiso 1 1 calc R U . . .
C53 C 0.9850(3) 0.37982(12) 0.4163(2) 0.0491(8) Uani 1 1 d . U . . .
H53A H 0.940795 0.361643 0.443779 0.074 Uiso 1 1 calc R U . . .
H53B H 1.034777 0.402848 0.453106 0.074 Uiso 1 1 calc R U . . .
H53C H 1.032418 0.357856 0.397088 0.074 Uiso 1 1 calc R U . . .
C54 C 0.9676(3) 0.43198(15) 0.3091(3) 0.0682(11) Uani 1 1 d . U . . .
H54A H 0.990575 0.463050 0.336179 0.082 Uiso 1 1 calc R U . . .
H54B H 1.038594 0.414990 0.309355 0.082 Uiso 1 1 calc R U . . .
C55 C 0.8986(5) 0.4403(2) 0.2298(3) 0.0923(15) Uani 1 1 d . U . . .
H55A H 0.929856 0.468352 0.209704 0.111 Uiso 1 1 calc R U . A 1
H55B H 0.905688 0.412356 0.197558 0.111 Uiso 1 1 calc R U . A 1
C58 C 0.2559(4) 0.40210(17) -0.0102(3) 0.0810(12) Uani 1 1 d . U . . .
H58A H 0.300619 0.373824 0.016011 0.097 Uiso 1 1 calc R U . B 1
H58B H 0.230132 0.396011 -0.067982 0.097 Uiso 1 1 calc R U . B 1
C59 C 0.1576(5) 0.4055(2) 0.0139(5) 0.119(2) Uani 1 1 d . U . . .
H59A H 0.179637 0.391232 0.067631 0.143 Uiso 1 1 calc R U . C 1
H59B H 0.100189 0.383533 -0.021097 0.143 Uiso 1 1 calc R U . C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N5 1.9685(19) . ?
Cr1 N1 1.9746(19) . ?
Cr1 N7 1.9865(19) . ?
Cr1 N3 1.9871(19) . ?
Cr1 C33 2.003(2) . ?
Cr1 O1 2.2642(16) . ?
O1 C42 1.429(3) . ?
O1 C41 1.441(3) . ?
N1 C1 1.382(3) . ?
N1 C8 1.382(3) . ?
C1 N8 1.324(3) . ?
C1 C2 1.467(3) . ?
Li1 O7 1.994(5) . ?
Li1 O4 2.052(6) . ?
Li1 O5 2.105(5) . ?
Li1 O3 2.119(5) . ?
Li1 O6 2.130(6) . ?
Li1 O8 2.591(7) . ?
O2 C43 1.404(4) . ?
O2 C44 1.414(4) . ?
N2 C8 1.318(3) . ?
N2 C9 1.343(3) . ?
C2 C3 1.390(3) . ?
C2 C7 1.393(3) . ?
O3 C46 1.403(3) . ?
O3 C45 1.418(3) . ?
N3 C16 1.372(3) . ?
N3 C9 1.378(3) . ?
C3 C4 1.390(3) . ?
C3 H3 0.9500 . ?
O4 C47 1.403(4) . ?
O4 C48 1.407(4) . ?
N4 C17 1.324(3) . ?
N4 C16 1.351(3) . ?
C4 C5 1.399(4) . ?
C4 H4 0.9500 . ?
O5 C50 1.405(5) . ?
O5 C49 1.419(5) . ?
N5 C17 1.380(3) . ?
N5 C24 1.384(3) . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
O6 C51 1.415(4) . ?
O6 C52 1.425(4) . ?
N6 C24 1.323(3) . ?
N6 C25 1.349(3) . ?
C6 C7 1.399(3) . ?
C6 H6 0.9500 . ?
O7 C53 1.402(4) . ?
O7 C54 1.430(4) . ?
N7 C32 1.375(3) . ?
N7 C25 1.378(3) . ?
C7 C8 1.457(3) . ?
O8 C55 1.203(6) . ?
O8 C56 1.433(9) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
N8 C32 1.351(3) . ?
O9 C58 1.321(5) . ?
O9 C57 1.387(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C9 C10 1.439(3) . ?
O10 C60 1.392(12) . ?
O10 C59 1.439(7) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C10 C11 1.398(3) . ?
C10 C15 1.410(3) . ?
O11 C59 1.078(8) . ?
O11 C61 1.453(17) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C11 C12 1.379(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.401(4) . ?
C12 H12 0.9500 . ?
O12 C58 1.27(2) . ?
O12 C62 1.40(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C13 C14 1.386(3) . ?
C13 H13 0.9500 . ?
O13 C55 1.307(8) . ?
O13 C63 1.356(12) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C14 C15 1.394(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.445(3) . ?
C17 C18 1.463(3) . ?
C18 C19 1.391(3) . ?
C18 C23 1.396(3) . ?
C19 C20 1.388(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.462(3) . ?
C25 C26 1.441(3) . ?
C26 C27 1.400(3) . ?
C26 C31 1.409(3) . ?
C27 C28 1.378(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.404(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.398(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.444(3) . ?
C33 C34 1.214(3) . ?
C34 C35 1.434(4) . ?
C35 C36 1.394(4) . ?
C35 C40 1.397(4) . ?
C36 C37 1.395(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.364(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.376(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.512(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.454(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.479(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.413(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C58 C59 1.406(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Cr1 N1 177.22(8) . . ?
N5 Cr1 N7 90.63(8) . . ?
N1 Cr1 N7 89.18(8) . . ?
N5 Cr1 N3 89.54(8) . . ?
N1 Cr1 N3 90.45(8) . . ?
N7 Cr1 N3 175.87(8) . . ?
N5 Cr1 C33 93.33(9) . . ?
N1 Cr1 C33 89.45(9) . . ?
N7 Cr1 C33 93.69(9) . . ?
N3 Cr1 C33 90.41(8) . . ?
N5 Cr1 O1 86.97(7) . . ?
N1 Cr1 O1 90.25(7) . . ?
N7 Cr1 O1 87.25(7) . . ?
N3 Cr1 O1 88.64(7) . . ?
C33 Cr1 O1 179.00(8) . . ?
C42 O1 C41 112.6(2) . . ?
C42 O1 Cr1 120.65(14) . . ?
C41 O1 Cr1 120.00(14) . . ?
C1 N1 C8 108.45(18) . . ?
C1 N1 Cr1 126.43(15) . . ?
C8 N1 Cr1 124.77(15) . . ?
N8 C1 N1 127.8(2) . . ?
N8 C1 C2 123.2(2) . . ?
N1 C1 C2 109.00(19) . . ?
O7 Li1 O4 142.7(3) . . ?
O7 Li1 O5 97.1(2) . . ?
O4 Li1 O5 93.2(2) . . ?
O7 Li1 O3 97.8(2) . . ?
O4 Li1 O3 79.51(19) . . ?
O5 Li1 O3 163.1(3) . . ?
O7 Li1 O6 108.0(3) . . ?
O4 Li1 O6 109.2(2) . . ?
O5 Li1 O6 77.2(2) . . ?
O3 Li1 O6 90.8(2) . . ?
O7 Li1 O8 67.9(2) . . ?
O4 Li1 O8 75.2(2) . . ?
O5 Li1 O8 98.4(3) . . ?
O3 Li1 O8 94.4(2) . . ?
O6 Li1 O8 173.8(3) . . ?
C43 O2 C44 113.0(3) . . ?
C8 N2 C9 123.68(19) . . ?
C3 C2 C7 120.8(2) . . ?
C3 C2 C1 132.9(2) . . ?
C7 C2 C1 106.34(19) . . ?
C46 O3 C45 113.5(2) . . ?
C46 O3 Li1 109.7(2) . . ?
C45 O3 Li1 127.9(2) . . ?
C16 N3 C9 108.77(18) . . ?
C16 N3 Cr1 125.95(15) . . ?
C9 N3 Cr1 124.72(15) . . ?
C2 C3 C4 117.9(2) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C47 O4 C48 115.2(3) . . ?
C47 O4 Li1 110.5(2) . . ?
C48 O4 Li1 126.5(3) . . ?
C17 N4 C16 122.6(2) . . ?
C3 C4 C5 121.4(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C50 O5 C49 111.9(4) . . ?
C50 O5 Li1 112.8(3) . . ?
C49 O5 Li1 125.3(3) . . ?
C17 N5 C24 108.89(18) . . ?
C17 N5 Cr1 125.93(15) . . ?
C24 N5 Cr1 124.98(15) . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C51 O6 C52 111.2(3) . . ?
C51 O6 Li1 109.4(3) . . ?
C52 O6 Li1 126.0(2) . . ?
C24 N6 C25 123.45(19) . . ?
C5 C6 C7 117.8(2) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
C53 O7 C54 112.7(3) . . ?
C53 O7 Li1 123.2(3) . . ?
C54 O7 Li1 122.8(3) . . ?
C32 N7 C25 108.71(18) . . ?
C32 N7 Cr1 126.17(15) . . ?
C25 N7 Cr1 125.02(15) . . ?
C2 C7 C6 121.3(2) . . ?
C2 C7 C8 107.40(19) . . ?
C6 C7 C8 131.3(2) . . ?
C55 O8 C56 114.7(6) . . ?
C55 O8 Li1 109.9(3) . . ?
C56 O8 Li1 130.3(5) . . ?
O8 C56 H56A 109.5 . . ?
O8 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O8 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C1 N8 C32 122.7(2) . . ?
N2 C8 N1 128.3(2) . . ?
N2 C8 C7 122.9(2) . . ?
N1 C8 C7 108.80(19) . . ?
C58 O9 C57 113.1(5) . . ?
O9 C57 H57A 109.5 . . ?
O9 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O9 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N2 C9 N3 127.5(2) . . ?
N2 C9 C10 123.4(2) . . ?
N3 C9 C10 109.06(19) . . ?
C60 O10 C59 123.0(7) . . ?
O10 C60 H60A 109.5 . . ?
O10 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O10 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C11 C10 C15 121.2(2) . . ?
C11 C10 C9 132.2(2) . . ?
C15 C10 C9 106.64(19) . . ?
C59 O11 C61 112.9(9) . . ?
O11 C61 H61A 109.5 . . ?
O11 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O11 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C12 C11 C10 117.7(2) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C11 C12 C13 121.3(2) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C58 O12 C62 116(2) . . ?
O12 C62 H62A 109.5 . . ?
O12 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O12 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C14 C13 C12 121.4(2) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C55 O13 C63 125.7(8) . . ?
O13 C63 H63A 109.5 . . ?
O13 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O13 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C13 C14 C15 118.0(2) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
C14 C15 C10 120.4(2) . . ?
C14 C15 C16 133.0(2) . . ?
C10 C15 C16 106.59(19) . . ?
N4 C16 N3 127.4(2) . . ?
N4 C16 C15 123.6(2) . . ?
N3 C16 C15 108.93(19) . . ?
N4 C17 N5 128.3(2) . . ?
N4 C17 C18 122.9(2) . . ?
N5 C17 C18 108.74(19) . . ?
C19 C18 C23 121.2(2) . . ?
C19 C18 C17 131.9(2) . . ?
C23 C18 C17 106.8(2) . . ?
C20 C19 C18 118.0(2) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
C19 C20 C21 120.7(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 121.5(2) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 117.9(2) . . ?
C21 C22 H22 121.1 . . ?
C23 C22 H22 121.1 . . ?
C22 C23 C18 120.6(2) . . ?
C22 C23 C24 132.2(2) . . ?
C18 C23 C24 107.1(2) . . ?
N6 C24 N5 128.3(2) . . ?
N6 C24 C23 123.2(2) . . ?
N5 C24 C23 108.47(19) . . ?
N6 C25 N7 127.4(2) . . ?
N6 C25 C26 123.6(2) . . ?
N7 C25 C26 108.99(19) . . ?
C27 C26 C31 120.5(2) . . ?
C27 C26 C25 132.7(2) . . ?
C31 C26 C25 106.71(19) . . ?
C28 C27 C26 118.0(2) . . ?
C28 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
C27 C28 C29 121.4(2) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 121.3(2) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 117.8(2) . . ?
C29 C30 H30 121.1 . . ?
C31 C30 H30 121.1 . . ?
C30 C31 C26 120.9(2) . . ?
C30 C31 C32 132.4(2) . . ?
C26 C31 C32 106.6(2) . . ?
N8 C32 N7 127.5(2) . . ?
N8 C32 C31 123.5(2) . . ?
N7 C32 C31 108.96(19) . . ?
C34 C33 Cr1 173.3(2) . . ?
C33 C34 C35 174.5(3) . . ?
C36 C35 C40 118.2(3) . . ?
C36 C35 C34 122.4(2) . . ?
C40 C35 C34 119.4(3) . . ?
C35 C36 C37 120.5(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 120.0(3) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 120.7(3) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C39 C40 C35 120.4(3) . . ?
C39 C40 H40 119.8 . . ?
C35 C40 H40 119.8 . . ?
O1 C41 H41A 109.5 . . ?
O1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O1 C42 C43 113.8(2) . . ?
O1 C42 H42A 108.8 . . ?
C43 C42 H42A 108.8 . . ?
O1 C42 H42B 108.8 . . ?
C43 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
O2 C43 C42 109.9(2) . . ?
O2 C43 H43A 109.7 . . ?
C42 C43 H43A 109.7 . . ?
O2 C43 H43B 109.7 . . ?
C42 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
O2 C44 H44A 109.5 . . ?
O2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O3 C45 H45A 109.5 . . ?
O3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O3 C46 C47 109.7(2) . . ?
O3 C46 H46A 109.7 . . ?
C47 C46 H46A 109.7 . . ?
O3 C46 H46B 109.7 . . ?
C47 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
O4 C47 C46 110.4(3) . . ?
O4 C47 H47A 109.6 . . ?
C46 C47 H47A 109.6 . . ?
O4 C47 H47B 109.6 . . ?
C46 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
O4 C48 H48A 109.5 . . ?
O4 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O4 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O5 C49 H49A 109.5 . . ?
O5 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O5 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O5 C50 C51 107.7(3) . . ?
O5 C50 H50A 110.2 . . ?
C51 C50 H50A 110.2 . . ?
O5 C50 H50B 110.2 . . ?
C51 C50 H50B 110.2 . . ?
H50A C50 H50B 108.5 . . ?
O6 C51 C50 107.3(3) . . ?
O6 C51 H51A 110.3 . . ?
C50 C51 H51A 110.3 . . ?
O6 C51 H51B 110.3 . . ?
C50 C51 H51B 110.3 . . ?
H51A C51 H51B 108.5 . . ?
O6 C52 H52A 109.5 . . ?
O6 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O6 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O7 C53 H53A 109.5 . . ?
O7 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O7 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 O7 112.3(3) . . ?
C55 C54 H54A 109.1 . . ?
O7 C54 H54A 109.1 . . ?
C55 C54 H54B 109.1 . . ?
O7 C54 H54B 109.1 . . ?
H54A C54 H54B 107.9 . . ?
O8 C55 C54 115.8(4) . . ?
O13 C55 C54 131.0(5) . . ?
O8 C55 H55A 108.3 . . ?
C54 C55 H55A 108.3 . . ?
O8 C55 H55B 108.3 . . ?
C54 C55 H55B 108.3 . . ?
H55A C55 H55B 107.4 . . ?
O12 C58 C59 129.0(10) . . ?
O9 C58 C59 117.1(5) . . ?
O9 C58 H58A 108.0 . . ?
C59 C58 H58A 108.0 . . ?
O9 C58 H58B 108.0 . . ?
C59 C58 H58B 108.0 . . ?
H58A C58 H58B 107.3 . . ?
O11 C59 C58 123.1(8) . . ?
C58 C59 O10 126.2(5) . . ?
C58 C59 H59A 105.8 . . ?
O10 C59 H59A 105.8 . . ?
C58 C59 H59B 105.8 . . ?
O10 C59 H59B 105.8 . . ?
H59A C59 H59B 106.2 . . ?

_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_KPcCrEt
_database_code_depnum_ccdc_archive 'CCDC 1573728'
_audit_update_record             
;
2017-09-09 deposited with the CCDC.
2017-12-11 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_formula_sum            'C36 H25.51 Cr K N8 O'
_chemical_formula_moiety         'C36 H25.51 Cr K N8 O'
_chemical_formula_weight         677.25
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
#------------------------------------------------
_cell_length_a                   12.4386(2)
_cell_length_b                   14.7836(3)
_cell_length_c                   16.9880(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.1990(10)
_cell_angle_gamma                90
_cell_volume                     2967.61(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      4.06
_cell_measurement_theta_max      66.93

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.765
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.068

_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
# Non-dispersive F(000): 
_exptl_crystal_F_000             1394
_exptl_absorpt_coefficient_mu    4.804
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_absorpt_correction_T_min  0.4473
_exptl_absorpt_correction_T_max  0.7528

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'φ and ω scans'
_diffrn_ambient_temperature      150(2)
_diffrn_reflns_number            20306
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_theta_min         3.741
_diffrn_reflns_theta_max         66.673
_diffrn_reflns_theta_full        66.673
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20

#==========================================================================
# 8. REFINEMENT DATA


# The values actually used during refinement 
# The I/u(I) cutoff below was used for refinement as 
# well as the _gt R-factors: 
_reflns_number_total             5238
_reflns_number_gt                4363
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1572P)²+12.8626P] where P=(Fo²+2Fc²)/3'


_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .



_refine_ls_number_reflns         5238
_refine_ls_number_parameters     454
_refine_ls_number_restraints     560
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0849
_refine_ls_wR_factor_ref         0.2682
_refine_ls_wR_factor_gt          0.2573
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000








_refine_diff_density_max         0.712
_refine_diff_density_min         -2.269

#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'


#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

# Replace trailing . with the number of unfound
# hydrogen atoms attaced to relavent atom
# TODO check _oxford_atom_site_special_shape
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 0.45094(6) 0.38300(6) 0.45062(5) 0.0221(3) Uani 1 1 d . U . . .
K1 K 0.4634(3) 0.0538(2) 0.63959(19) 0.1118(10) Uani 1 1 d . U . . .
N1 N 0.4463(4) 0.2496(3) 0.6119(3) 0.0300(10) Uani 1 1 d . U . . .
C1 C 0.3474(4) 0.2760(4) 0.5587(3) 0.0263(11) Uani 1 1 d . U . . .
N2 N 0.3309(3) 0.3313(3) 0.4909(3) 0.0239(9) Uani 1 1 d . U . . .
C2 C 0.2387(5) 0.2495(4) 0.5654(3) 0.0280(11) Uani 1 1 d . U . . .
N3 N 0.1643(4) 0.3887(3) 0.3850(3) 0.0251(9) Uani 1 1 d . U . . .
C3 C 0.2074(5) 0.2001(4) 0.6251(4) 0.0336(12) Uani 1 1 d . U . . .
H3 H 0.262528 0.172533 0.670581 0.040 Uiso 1 1 calc R U . . .
N4 N 0.3342(4) 0.4474(3) 0.3626(3) 0.0249(9) Uani 1 1 d . U . . .
C4 C 0.0926(5) 0.1932(4) 0.6152(4) 0.0383(13) Uani 1 1 d . U . . .
H4 H 0.068802 0.159907 0.654632 0.046 Uiso 1 1 calc R U . . .
N5 N 0.4549(4) 0.5249(3) 0.2953(3) 0.0273(10) Uani 1 1 d . U . . .
C5 C 0.0115(5) 0.2337(4) 0.5490(4) 0.0348(13) Uani 1 1 d . U . . .
H5 H -0.066246 0.227585 0.544287 0.042 Uiso 1 1 calc R U . . .
N6 N 0.5702(4) 0.4529(3) 0.4229(3) 0.0247(9) Uani 1 1 d . U . . .
C6 C 0.0415(4) 0.2827(4) 0.4899(3) 0.0294(11) Uani 1 1 d . U . . .
H6 H -0.014366 0.309991 0.444629 0.035 Uiso 1 1 calc R U . . .
N7 N 0.7376(4) 0.3939(3) 0.5282(3) 0.0241(9) Uani 1 1 d . U . . .
C7 C 0.1564(4) 0.2910(4) 0.4986(3) 0.0257(10) Uani 1 1 d . U . . .
N8 N 0.5663(4) 0.3343(3) 0.5500(3) 0.0255(9) Uani 1 1 d . U . . .
C8 C 0.2162(4) 0.3409(4) 0.4531(3) 0.0241(10) Uani 1 1 d . U . . .
C9 C 0.2189(4) 0.4373(4) 0.3441(3) 0.0236(10) Uani 1 1 d . U . . .
C10 C 0.1628(4) 0.4873(4) 0.2686(3) 0.0259(11) Uani 1 1 d . U . . .
C11 C 0.0493(5) 0.5001(4) 0.2245(4) 0.0313(12) Uani 1 1 d . U . . .
H11 H -0.008900 0.475599 0.243356 0.038 Uiso 1 1 calc R U . . .
C12 C 0.0242(5) 0.5495(5) 0.1525(4) 0.0420(14) Uani 1 1 d . U . . .
H12 H -0.052807 0.559258 0.121193 0.050 Uiso 1 1 calc R U . . .
C13 C 0.1092(5) 0.5859(5) 0.1241(4) 0.0426(15) Uani 1 1 d . U . . .
H13 H 0.088876 0.618704 0.073442 0.051 Uiso 1 1 calc R U . . .
C14 C 0.2220(5) 0.5748(4) 0.1685(4) 0.0343(13) Uani 1 1 d . U . . .
H14 H 0.279993 0.600027 0.149818 0.041 Uiso 1 1 calc R U . . .
C15 C 0.2476(4) 0.5251(4) 0.2419(3) 0.0270(11) Uani 1 1 d . U . . .
C16 C 0.3555(4) 0.5000(4) 0.3019(3) 0.0248(10) Uani 1 1 d . U . . .
C17 C 0.5544(4) 0.5043(4) 0.3523(3) 0.0247(10) Uani 1 1 d . U . . .
C18 C 0.6627(4) 0.5294(4) 0.3449(3) 0.0270(11) Uani 1 1 d . U . . .
C19 C 0.6960(5) 0.5789(4) 0.2866(3) 0.0298(11) Uani 1 1 d . U . . .
H19 H 0.641529 0.606179 0.240640 0.036 Uiso 1 1 calc R U . . .
C20 C 0.8105(5) 0.5871(4) 0.2975(4) 0.0327(12) Uani 1 1 d . U . . .
H20 H 0.834585 0.619806 0.257843 0.039 Uiso 1 1 calc R U . . .
C21 C 0.8915(5) 0.5484(4) 0.3656(4) 0.0322(12) Uani 1 1 d . U . . .
H21 H 0.969483 0.555105 0.371291 0.039 Uiso 1 1 calc R U . . .
C22 C 0.8603(4) 0.5005(4) 0.4247(3) 0.0269(11) Uani 1 1 d . U . . .
H22 H 0.915558 0.474841 0.471294 0.032 Uiso 1 1 calc R U . . .
C23 C 0.7454(4) 0.4912(4) 0.4140(3) 0.0244(10) Uani 1 1 d . U . . .
C24 C 0.6858(4) 0.4428(4) 0.4608(3) 0.0241(10) Uani 1 1 d . U . . .
C25 C 0.6816(4) 0.3450(4) 0.5689(3) 0.0236(10) Uani 1 1 d . U . . .
C26 C 0.7384(4) 0.2920(4) 0.6416(3) 0.0262(11) Uani 1 1 d . U . . .
C27 C 0.8530(5) 0.2790(4) 0.6848(3) 0.0295(11) Uani 1 1 d . U . . .
H27 H 0.910518 0.308957 0.668876 0.035 Uiso 1 1 calc R U . . .
C28 C 0.8792(5) 0.2202(4) 0.7523(4) 0.0349(13) Uani 1 1 d . U . . .
H28 H 0.956264 0.207985 0.781796 0.042 Uiso 1 1 calc R U . . .
C29 C 0.7944(5) 0.1790(4) 0.7774(4) 0.0406(14) Uani 1 1 d . U . . .
H29 H 0.815170 0.140079 0.824237 0.049 Uiso 1 1 calc R U . . .
C30 C 0.6811(5) 0.1933(4) 0.7359(4) 0.0361(13) Uani 1 1 d . U . . .
H30 H 0.623901 0.165714 0.754000 0.043 Uiso 1 1 calc R U . . .
C31 C 0.6533(5) 0.2498(4) 0.6662(3) 0.0287(11) Uani 1 1 d . U . . .
C32 C 0.5459(4) 0.2775(4) 0.6077(3) 0.0261(11) Uani 1 1 d . U . . .
C33 C 0.4533(5) 0.2796(4) 0.3688(4) 0.0344(12) Uani 1 1 d . U . . .
H33A H 0.385383 0.241645 0.361905 0.041 Uiso 1 1 calc R U . . .
H33B H 0.445845 0.307170 0.314251 0.041 Uiso 1 1 calc R U . . .
C34 C 0.5545(6) 0.2185(5) 0.3908(4) 0.0448(15) Uani 1 1 d . U . . .
H34A H 0.546207 0.174107 0.346518 0.067 Uiso 1 1 calc R U . . .
H34B H 0.560543 0.187033 0.442793 0.067 Uiso 1 1 calc R U . . .
H34C H 0.622941 0.254560 0.397586 0.067 Uiso 1 1 calc R U . . .
C35 C 0.731(2) 0.041(2) 0.5716(19) 0.106(8) Uani 0.51(2) 1 d . U P A 1
H35A H 0.764868 -0.014064 0.600361 0.159 Uiso 0.51(2) 1 calc R U P A 1
H35B H 0.757025 0.093450 0.608086 0.159 Uiso 0.51(2) 1 calc R U P A 1
H35C H 0.752374 0.048761 0.521282 0.159 Uiso 0.51(2) 1 calc R U P A 1
C36 C 0.567(2) -0.0273(15) 0.4775(15) 0.088(6) Uani 0.51(2) 1 d . U P A 1
H36A H 0.493933 -0.046827 0.483373 0.105 Uiso 0.51(2) 1 calc R U P A 1
H36B H 0.618850 -0.078306 0.500896 0.105 Uiso 0.51(2) 1 calc R U P A 1
O1 O 0.6031(17) 0.0346(15) 0.5484(14) 0.086(5) Uani 0.51(2) 1 d . U P A 1
C37 C 0.552(2) 0.0089(14) 0.5604(15) 0.077(4) Uani 0.49(2) 1 d . U P A 2
H37A H 0.591258 -0.043114 0.593869 0.092 Uiso 0.49(2) 1 calc R U P A 2
H37B H 0.487693 -0.019231 0.517406 0.092 Uiso 0.49(2) 1 calc R U P A 2
C38 C 0.720(3) 0.004(2) 0.551(3) 0.106(7) Uani 0.49(2) 1 d . U P A 2
H38A H 0.742436 -0.016291 0.606867 0.128 Uiso 0.49(2) 1 calc R U P A 2
H38B H 0.774162 0.010127 0.522655 0.128 Uiso 0.49(2) 1 calc R U P A 2
O2 O 0.6202(16) 0.0205(11) 0.5152(13) 0.074(4) Uani 0.49(2) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N4 1.973(4) . ?
Cr1 N8 1.978(4) . ?
Cr1 N2 1.980(4) . ?
Cr1 N6 1.982(4) . ?
Cr1 C33 2.072(6) . ?
K1 C36 1.94(2) 3_656 ?
K1 C37 2.09(3) . ?
K1 O1 2.68(2) . ?
K1 O2 2.737(19) 3_656 ?
K1 N5 2.922(5) 4_566 ?
K1 N1 2.930(6) . ?
K1 O1 3.31(2) 3_656 ?
K1 O2 3.33(2) . ?
K1 C30 3.390(7) . ?
K1 C38 3.43(4) 3_656 ?
K1 C37 3.47(3) 3_656 ?
K1 C16 3.515(6) 4_566 ?
K1 H36A 2.31(2) 3_656 ?
K1 H36B 2.31(3) 3_656 ?
N1 C32 1.329(7) . ?
N1 C1 1.336(7) . ?
C1 N2 1.376(7) . ?
C1 C2 1.447(7) . ?
N2 C8 1.376(6) . ?
C2 C3 1.399(8) . ?
C2 C7 1.410(8) . ?
N3 C9 1.324(7) . ?
N3 C8 1.337(7) . ?
C3 C4 1.389(8) . ?
C3 H3 0.9500 . ?
N4 C9 1.378(6) . ?
N4 C16 1.382(7) . ?
C4 C5 1.390(9) . ?
C4 H4 0.9500 . ?
N5 C16 1.328(7) . ?
N5 C17 1.348(7) . ?
C5 C6 1.380(8) . ?
C5 H5 0.9500 . ?
N6 C17 1.379(7) . ?
N6 C24 1.388(7) . ?
C6 C7 1.395(7) . ?
C6 H6 0.9500 . ?
N7 C25 1.335(7) . ?
N7 C24 1.338(7) . ?
C7 C8 1.434(7) . ?
N8 C32 1.374(7) . ?
N8 C25 1.377(7) . ?
C9 C10 1.457(7) . ?
C10 C15 1.389(8) . ?
C10 C11 1.389(7) . ?
C11 C12 1.374(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.457(7) . ?
C17 C18 1.441(7) . ?
C18 C19 1.394(8) . ?
C18 C23 1.415(7) . ?
C19 C20 1.383(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.436(7) . ?
C25 C26 1.447(7) . ?
C26 C27 1.398(8) . ?
C26 C31 1.400(8) . ?
C27 C28 1.394(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.395(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.401(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.452(7) . ?
C33 C34 1.498(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 O1 1.51(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O1 1.47(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 O2 1.32(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O2 1.22(4) . ?
C38 H38A 0.9500 . ?
C38 H38B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cr1 N8 171.13(19) . . ?
N4 Cr1 N2 89.53(18) . . ?
N8 Cr1 N2 89.40(18) . . ?
N4 Cr1 N6 89.79(18) . . ?
N8 Cr1 N6 89.73(18) . . ?
N2 Cr1 N6 170.00(19) . . ?
N4 Cr1 C33 90.5(2) . . ?
N8 Cr1 C33 98.4(2) . . ?
N2 Cr1 C33 96.7(2) . . ?
N6 Cr1 C33 93.3(2) . . ?
C36 K1 O1 48.9(8) 3_656 . ?
C36 K1 O2 16.8(8) 3_656 3_656 ?
C37 K1 O2 51.3(8) . 3_656 ?
O1 K1 O2 61.5(4) . 3_656 ?
C36 K1 N5 142.7(7) 3_656 4_566 ?
O1 K1 N5 134.0(5) . 4_566 ?
C36 K1 N1 93.1(7) 3_656 . ?
C37 K1 N1 103.7(6) . . ?
O1 K1 N1 92.3(5) . . ?
O2 K1 N1 104.8(4) 3_656 . ?
N5 K1 N1 121.15(16) 4_566 . ?
C36 K1 O1 12.3(8) 3_656 3_656 ?
O1 K1 O1 54.0(7) . 3_656 ?
N5 K1 O1 130.4(5) 4_566 3_656 ?
N1 K1 O1 104.6(4) . 3_656 ?
C37 K1 O2 10.3(6) . . ?
O2 K1 O2 56.8(6) 3_656 . ?
N5 K1 O2 135.2(3) 4_566 . ?
N1 K1 O2 94.1(3) . . ?
C36 K1 C30 119.2(7) 3_656 . ?
C37 K1 C30 90.1(6) . . ?
O1 K1 C30 77.2(5) . . ?
O2 K1 C30 135.6(5) 3_656 . ?
N5 K1 C30 93.13(16) 4_566 . ?
N1 K1 C30 58.91(14) . . ?
O1 K1 C30 128.9(4) 3_656 . ?
O2 K1 C30 81.9(3) . . ?
C36 K1 C38 29.0(10) 3_656 3_656 ?
O1 K1 C38 77.7(9) . 3_656 ?
N5 K1 C38 123.7(7) 4_566 3_656 ?
N1 K1 C38 95.7(6) . 3_656 ?
O1 K1 C38 25.8(8) 3_656 3_656 ?
C30 K1 C38 143.2(7) . 3_656 ?
C36 K1 C37 8.5(9) 3_656 3_656 ?
O1 K1 C37 41.6(6) . 3_656 ?
N5 K1 C37 140.7(4) 4_566 3_656 ?
N1 K1 C37 97.3(4) . 3_656 ?
O1 K1 C37 13.6(4) 3_656 3_656 ?
C30 K1 C37 115.2(4) . 3_656 ?
C36 K1 C16 139.1(7) 3_656 4_566 ?
O1 K1 C16 154.9(5) . 4_566 ?
N5 K1 C16 21.38(13) 4_566 4_566 ?
N1 K1 C16 108.85(16) . 4_566 ?
O1 K1 C16 128.8(5) 3_656 4_566 ?
C30 K1 C16 101.66(15) . 4_566 ?
C36 K1 H36A 25.0(3) 3_656 3_656 ?
O1 K1 H36A 25.8(7) . 3_656 ?
N5 K1 H36A 152.1(6) 4_566 3_656 ?
N1 K1 H36A 85.7(6) . 3_656 ?
O1 K1 H36A 33.8(8) 3_656 3_656 ?
C30 K1 H36A 95.1(6) . 3_656 ?
C16 K1 H36A 161.9(6) 4_566 3_656 ?
C36 K1 H36B 25.0(3) 3_656 3_656 ?
O1 K1 H36B 65.0(7) . 3_656 ?
N5 K1 H36B 150.1(6) 4_566 3_656 ?
N1 K1 H36B 72.1(6) . 3_656 ?
O1 K1 H36B 33.8(7) 3_656 3_656 ?
C30 K1 H36B 115.6(6) . 3_656 ?
C16 K1 H36B 133.7(6) 4_566 3_656 ?
H36A K1 H36B 39.4 3_656 3_656 ?
C32 N1 C1 123.3(5) . . ?
C32 N1 K1 107.0(3) . . ?
C1 N1 K1 113.7(4) . . ?
N1 C1 N2 127.3(5) . . ?
N1 C1 C2 123.6(5) . . ?
N2 C1 C2 109.1(5) . . ?
C1 N2 C8 108.3(4) . . ?
C1 N2 Cr1 126.0(3) . . ?
C8 N2 Cr1 125.6(4) . . ?
C3 C2 C7 120.9(5) . . ?
C3 C2 C1 132.6(5) . . ?
C7 C2 C1 106.3(5) . . ?
C9 N3 C8 123.5(5) . . ?
C4 C3 C2 117.3(6) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C9 N4 C16 108.6(4) . . ?
C9 N4 Cr1 126.0(4) . . ?
C16 N4 Cr1 124.8(3) . . ?
C3 C4 C5 121.6(5) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C16 N5 C17 123.2(5) . . ?
C16 N5 K1 105.3(3) . 4_565 ?
C17 N5 K1 106.0(3) . 4_565 ?
C6 C5 C4 121.5(5) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C17 N6 C24 107.9(4) . . ?
C17 N6 Cr1 125.4(3) . . ?
C24 N6 Cr1 125.3(3) . . ?
C5 C6 C7 118.0(5) . . ?
C5 C6 H6 121.0 . . ?
C7 C6 H6 121.0 . . ?
C25 N7 C24 123.1(4) . . ?
C6 C7 C2 120.7(5) . . ?
C6 C7 C8 132.4(5) . . ?
C2 C7 C8 106.8(5) . . ?
C32 N8 C25 108.3(4) . . ?
C32 N8 Cr1 125.8(3) . . ?
C25 N8 Cr1 125.6(3) . . ?
N3 C8 N2 127.5(5) . . ?
N3 C8 C7 123.1(5) . . ?
N2 C8 C7 109.4(5) . . ?
N3 C9 N4 127.4(5) . . ?
N3 C9 C10 123.6(5) . . ?
N4 C9 C10 108.9(4) . . ?
C15 C10 C11 121.1(5) . . ?
C15 C10 C9 106.7(5) . . ?
C11 C10 C9 132.2(5) . . ?
C12 C11 C10 117.5(6) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
C11 C12 C13 121.7(6) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 121.0(6) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 117.4(6) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 H14 121.3 . . ?
C10 C15 C14 121.3(5) . . ?
C10 C15 C16 107.3(5) . . ?
C14 C15 C16 131.5(5) . . ?
N5 C16 N4 128.3(5) . . ?
N5 C16 C15 123.3(5) . . ?
N4 C16 C15 108.5(4) . . ?
N5 C16 K1 53.3(3) . 4_565 ?
N4 C16 K1 131.9(3) . 4_565 ?
C15 C16 K1 90.2(3) . 4_565 ?
N5 C17 N6 126.8(5) . . ?
N5 C17 C18 123.6(5) . . ?
N6 C17 C18 109.6(4) . . ?
N5 C17 K1 52.5(3) . 4_565 ?
N6 C17 K1 131.8(3) . 4_565 ?
C18 C17 K1 89.0(3) . 4_565 ?
C19 C18 C23 119.9(5) . . ?
C19 C18 C17 133.7(5) . . ?
C23 C18 C17 106.4(5) . . ?
C20 C19 C18 118.3(5) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
C19 C20 C21 121.3(5) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C21 C20 121.3(5) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 117.8(5) . . ?
C21 C22 H22 121.1 . . ?
C23 C22 H22 121.1 . . ?
C22 C23 C18 121.4(5) . . ?
C22 C23 C24 131.7(5) . . ?
C18 C23 C24 106.9(4) . . ?
N7 C24 N6 127.4(5) . . ?
N7 C24 C23 123.3(5) . . ?
N6 C24 C23 109.2(4) . . ?
N7 C25 N8 127.9(5) . . ?
N7 C25 C26 122.7(5) . . ?
N8 C25 C26 109.4(4) . . ?
C27 C26 C31 121.6(5) . . ?
C27 C26 C25 131.9(5) . . ?
C31 C26 C25 106.5(5) . . ?
C28 C27 C26 117.1(5) . . ?
C28 C27 H27 121.4 . . ?
C26 C27 H27 121.4 . . ?
C27 C28 C29 121.3(5) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C30 C29 C28 121.7(5) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C31 117.7(6) . . ?
C29 C30 K1 133.4(5) . . ?
C31 C30 K1 90.3(4) . . ?
C29 C30 H30 121.1 . . ?
C31 C30 H30 121.1 . . ?
K1 C30 H30 47.9 . . ?
C26 C31 C30 120.5(5) . . ?
C26 C31 C32 106.8(5) . . ?
C30 C31 C32 132.7(5) . . ?
N1 C32 N8 127.7(5) . . ?
N1 C32 C31 123.3(5) . . ?
N8 C32 C31 109.0(4) . . ?
C34 C33 Cr1 117.6(4) . . ?
C34 C33 H33A 107.9 . . ?
Cr1 C33 H33A 107.9 . . ?
C34 C33 H33B 107.9 . . ?
Cr1 C33 H33B 107.9 . . ?
H33A C33 H33B 107.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 C35 H35A 109.5 . . ?
O1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O1 C36 K1 151.3(19) . 3_656 ?
O1 C36 H36A 98.8 . . ?
K1 C36 H36A 98.8 3_656 . ?
O1 C36 H36B 98.8 . . ?
K1 C36 H36B 98.8 3_656 . ?
H36A C36 H36B 103.9 . . ?
C36 O1 C35 106.2(19) . . ?
C36 O1 K1 117.0(16) . . ?
C35 O1 K1 131.2(16) . . ?
C36 O1 K1 16.4(11) . 3_656 ?
C35 O1 K1 101.7(14) . 3_656 ?
K1 O1 K1 126.0(7) . 3_656 ?
C36 O1 H36A 73.3(19) . 3_656 ?
C35 O1 H36A 163(3) . 3_656 ?
K1 O1 H36A 59.3(16) . 3_656 ?
K1 O1 H36A 72.9(15) 3_656 3_656 ?
O2 C37 K1 153.4(15) . . ?
K1 C37 K1 146.6(11) . 3_656 ?
O2 C37 H37A 98.2 . . ?
K1 C37 H37A 98.2 . . ?
K1 C37 H37A 102.8 3_656 . ?
O2 C37 H37B 98.2 . . ?
K1 C37 H37B 98.2 . . ?
K1 C37 H37B 51.7 3_656 . ?
H37A C37 H37B 103.8 . . ?
K1 C37 H36A 90(2) . 3_656 ?
K1 C37 H36A 64(2) 3_656 3_656 ?
O2 C38 H38A 120.0 . . ?
K1 C38 H38A 140.4 3_656 . ?
O2 C38 H38B 120.0 . . ?
K1 C38 H38B 85.3 3_656 . ?
H38A C38 H38B 120.0 . . ?
C38 O2 C37 115(3) . . ?
C38 O2 K1 115(3) . . ?
C37 O2 K1 16.4(10) . . ?
K1 O2 K1 123.2(6) 3_656 . ?
K1 O2 H36A 92.5(13) 3_656 3_656 ?
K1 O2 H36A 36.4(11) . 3_656 ?

_refine_diff_density_rms         0.144

####################################################################### 
# 
# 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_PcCrMe2
_database_code_depnum_ccdc_archive 'CCDC 1573732'
_audit_update_record             
;
2017-09-09 deposited with the CCDC.
2017-12-11 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_formula_sum            'C79 H44 Cr2 N16 O4'
_chemical_formula_moiety         'C79 H44 Cr2 N16 O4'
_chemical_formula_weight         1385.30
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      cubic
_space_group_IT_number           223
_space_group_name_H-M_alt        'P m -3 n'
_space_group_name_Hall           '-P 4n 2 3'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/2'
'-x, -y, z'
'y+1/2, -x+1/2, z+1/2'
'x, -y, -z'
'y+1/2, x+1/2, -z+1/2'
'-x, y, -z'
'-y+1/2, -x+1/2, -z+1/2'
'z, x, y'
'-x+1/2, z+1/2, y+1/2'
'-z, -x, y'
'x+1/2, -z+1/2, y+1/2'
'z, -x, -y'
'x+1/2, z+1/2, -y+1/2'
'-z, x, -y'
'-x+1/2, -z+1/2, -y+1/2'
'y, z, x'
'-z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, x+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'-x, -y, -z'
'y-1/2, -x-1/2, -z-1/2'
'x, y, -z'
'-y-1/2, x-1/2, -z-1/2'
'-x, y, z'
'-y-1/2, -x-1/2, z-1/2'
'x, -y, z'
'y-1/2, x-1/2, z-1/2'
'-z, -x, -y'
'x-1/2, -z-1/2, -y-1/2'
'z, x, -y'
'-x-1/2, z-1/2, -y-1/2'
'-z, x, y'
'-x-1/2, -z-1/2, y-1/2'
'z, -x, y'
'x-1/2, z-1/2, y-1/2'
'-y, -z, -x'
'z-1/2, y-1/2, x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'-y, z, x'
'y, z, -x'
'y, -z, x'
#------------------------------------------------
_cell_length_a                   17.1137(4)
_cell_length_b                   17.1137(4)
_cell_length_c                   17.1137(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5012.2(4)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      3.65
_cell_measurement_theta_max      66.43

_exptl_crystal_description       cube
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.157

_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
# Non-dispersive F(000): 
_exptl_crystal_F_000             2130
_exptl_absorpt_coefficient_mu    3.215
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_absorpt_correction_T_min  0.5121
_exptl_absorpt_correction_T_max  0.8339

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'φ and ω scans'
_diffrn_ambient_temperature      150(2)
_diffrn_reflns_number            17563
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_theta_min         3.652
_diffrn_reflns_theta_max         66.425
_diffrn_reflns_theta_full        66.425
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       12

#==========================================================================
# 8. REFINEMENT DATA


# The values actually used during refinement 
# The I/u(I) cutoff below was used for refinement as 
# well as the _gt R-factors: 
_reflns_number_total             831
_reflns_number_gt                559
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'


_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .



_refine_ls_number_reflns         831
_refine_ls_number_parameters     99
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.2388
_refine_ls_R_factor_gt           0.2046
_refine_ls_wR_factor_ref         0.6213
_refine_ls_wR_factor_gt          0.5975
_refine_ls_goodness_of_fit_ref   2.691
_refine_ls_restrained_S_all      2.528
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000








_refine_diff_density_max         0.809
_refine_diff_density_min         -0.796

#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'


#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

# Replace trailing . with the number of unfound
# hydrogen atoms attaced to relavent atom
# TODO check _oxford_atom_site_special_shape
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 0.000000 0.250000 0.500000 0.082(3) Uani 1 8 d S TU P . .
O1 O 0.500000 0.3610(12) 0.000000 0.32(4) Uani 0.5 4 d DS TU P . .
N1 N 0.1377(7) 0.250000 0.3623(7) 0.101(5) Uani 1 2 d S TU P . .
N2 N 0.1173(9) 0.2519(7) 0.500000 0.078(4) Uani 1 2 d S TU P . .
O2 O 0.464(4) 0.424(4) 0.500000 0.16(3) Uani 0.25 2 d DS TU P . .
C1 C 0.1614(9) 0.2461(8) 0.4362(8) 0.090(4) Uani 1 1 d . U . . .
C2 C 0.2419(10) 0.2395(10) 0.4570(11) 0.111(5) Uani 1 1 d . U . . .
C3 C 0.3128(10) 0.2378(10) 0.4188(12) 0.126(6) Uani 1 1 d . U . . .
H3 H 0.316282 0.248746 0.364499 0.151 Uiso 1 1 calc R U . A 1
C4 C 0.381(2) 0.219(4) 0.463(2) 0.125(11) Uani 0.62(9) 1 d . U P B 1
H4 H 0.427436 0.206588 0.436240 0.150 Uiso 0.62(9) 1 calc R U P B 1
C5 C 0.386(4) 0.260(6) 0.447(4) 0.125(12) Uani 0.38(9) 1 d . U P B 2
H5 H 0.429365 0.272644 0.415525 0.150 Uiso 0.38(9) 1 calc R U P B 2
C6 C 0.000000 0.1201(10) 0.500000 0.082(7) Uani 1 4 d S TU P . .
H6A H -0.053989 0.101044 0.500000 0.123 Uiso 0.25 2 calc R U P . .
H6B H 0.026995 0.101044 0.453244 0.123 Uiso 0.125 1 calc R U P . .
H6C H 0.026995 0.101044 0.546756 0.123 Uiso 0.125 1 calc R U P . .
H6D H 0.053989 0.101044 0.500000 0.123 Uiso 0.25 2 calc R U P . .
H6E H -0.026995 0.101044 0.546756 0.123 Uiso 0.125 1 calc R U P . .
H6F H -0.026995 0.101044 0.453244 0.123 Uiso 0.125 1 calc R U P . .
C7 C 0.4360(13) 0.3006(15) 0.000000 0.31(4) Uani 0.5 2 d DS TU P . .
C9 C 0.500000 0.250000 0.000000 0.31(4) Uani 0.5 8 d DS TU P . .
C10 C 0.500000 0.354(5) 0.456(6) 0.16(3) Uani 0.25 2 d DS TU P . .
C11 C 0.400(2) 0.374(6) 0.500000 0.16(3) Uani 0.25 2 d DS TU P . .
C8 C 0.500000 0.4428(17) 0.000000 0.32(4) Uani 0.5 4 d DS TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N2 2.008(15) . ?
Cr1 N2 2.008(15) 44_666 ?
Cr1 N2 2.008(15) 18 ?
Cr1 N2 2.008(15) 29 ?
Cr1 C6 2.222(18) 18 ?
Cr1 C6 2.223(18) . ?
O1 C8 1.40(2) . ?
O1 C7 1.51(2) 29_655 ?
O1 C7 1.51(2) . ?
O1 C9 1.90(2) . ?
N1 C1 1.329(15) . ?
N1 C1 1.329(15) 18 ?
N2 C1 1.331(16) 27_556 ?
N2 C1 1.331(16) . ?
O2 O2 1.22(12) 29_655 ?
O2 C11 1.40(2) . ?
O2 C10 1.55(2) . ?
O2 C10 1.55(2) 27_556 ?
O2 O2 1.59(8) 35_556 ?
O2 O2 1.59(8) 9 ?
O2 O2 1.59(8) 22_566 ?
O2 O2 1.59(8) 17 ?
C1 C2 1.43(2) . ?
C2 C3 1.38(2) . ?
C2 C2 1.47(4) 27_556 ?
C3 C5 1.39(7) . ?
C3 C4 1.42(4) . ?
C3 H3 0.9500 . ?
C4 C4 1.26(8) 27_556 ?
C4 H4 0.9500 . ?
C5 C5 1.81(15) 27_556 ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 H6D 0.9800 . ?
C6 H6E 0.9800 . ?
C6 H6F 0.9800 . ?
C7 C9 1.40(2) . ?
C10 C10 1.5(2) 27_556 ?
C10 C11 1.60(12) 9 ?
C10 C11 1.90(2) . ?
C10 C11 1.90(2) 29_655 ?
C8 C8 1.96(6) 25_665 ?

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
N2 Cr1 N2 90.015(12) . 44_666 ?
N2 Cr1 N2 90.015(13) . 18 ?
N2 Cr1 N2 178.2(7) 44_666 18 ?
N2 Cr1 N2 178.2(7) . 29 ?
N2 Cr1 N2 90.015(13) 44_666 29 ?
N2 Cr1 N2 90.015(13) 18 29 ?
N2 Cr1 C6 89.1(4) . 18 ?
N2 Cr1 C6 90.9(4) 44_666 18 ?
N2 Cr1 C6 90.9(4) 18 18 ?
N2 Cr1 C6 89.1(4) 29 18 ?
N2 Cr1 C6 90.9(4) . . ?
N2 Cr1 C6 89.1(4) 44_666 . ?
N2 Cr1 C6 89.1(4) 18 . ?
N2 Cr1 C6 90.9(4) 29 . ?
C6 Cr1 C6 180.0 18 . ?
C8 O1 C7 133.3(10) . 29_655 ?
C8 O1 C7 133.3(10) . . ?
C7 O1 C7 93.3(19) 29_655 . ?
C8 O1 C9 180.0 . . ?
C7 O1 C9 46.7(10) 29_655 . ?
C7 O1 C9 46.7(10) . . ?
C1 N1 C1 125.5(19) . 18 ?
C1 N2 C1 110.3(17) 27_556 . ?
C1 N2 Cr1 124.4(9) 27_556 . ?
C1 N2 Cr1 124.4(9) . . ?
O2 O2 C11 142(4) 29_655 . ?
O2 O2 C10 67(3) 29_655 . ?
C11 O2 C10 80.3(14) . . ?
O2 O2 C10 67(3) 29_655 27_556 ?
C11 O2 C10 80.3(14) . 27_556 ?
C10 O2 C10 59(9) . 27_556 ?
O2 O2 O2 67(3) 29_655 35_556 ?
C11 O2 O2 124.7(10) . 35_556 ?
C10 O2 O2 126(6) . 35_556 ?
C10 O2 O2 77(6) 27_556 35_556 ?
O2 O2 O2 67(3) 29_655 9 ?
C11 O2 O2 124.7(10) . 9 ?
C10 O2 O2 77(6) . 9 ?
C10 O2 O2 126(6) 27_556 9 ?
O2 O2 O2 109.4(3) 35_556 9 ?
O2 O2 O2 115(3) 29_655 22_566 ?
C11 O2 O2 100(5) . 22_566 ?
C10 O2 O2 173(6) . 22_566 ?
C10 O2 O2 128(5) 27_556 22_566 ?
O2 O2 O2 60.000(11) 35_556 22_566 ?
O2 O2 O2 97(4) 9 22_566 ?
O2 O2 O2 115(3) 29_655 17 ?
C11 O2 O2 100(5) . 17 ?
C10 O2 O2 128(5) . 17 ?
C10 O2 O2 173(6) 27_556 17 ?
O2 O2 O2 97(4) 35_556 17 ?
O2 O2 O2 60.000(11) 9 17 ?
O2 O2 O2 45(6) 22_566 17 ?
N1 C1 N2 127.2(15) . . ?
N1 C1 C2 122.3(15) . . ?
N2 C1 C2 110.4(14) . . ?
C3 C2 C1 137.2(17) . . ?
C3 C2 C2 118.3(11) . 27_556 ?
C1 C2 C2 104.4(9) . 27_556 ?
C2 C3 C5 128(4) . . ?
C2 C3 C4 118(2) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C4 C4 C3 122.2(16) 27_556 . ?
C4 C4 H4 118.9 27_556 . ?
C3 C4 H4 118.9 . . ?
C3 C5 C5 110(4) . 27_556 ?
C3 C5 H5 124.8 . . ?
C5 C5 H5 124.8 27_556 . ?
Cr1 C6 H6A 109.5 . . ?
Cr1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Cr1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Cr1 C6 H6D 109.5 . . ?
H6A C6 H6D 141.1 . . ?
H6B C6 H6D 56.3 . . ?
H6C C6 H6D 56.3 . . ?
Cr1 C6 H6E 109.5 . . ?
H6A C6 H6E 56.3 . . ?
H6B C6 H6E 141.1 . . ?
H6C C6 H6E 56.3 . . ?
H6D C6 H6E 109.5 . . ?
Cr1 C6 H6F 109.5 . . ?
H6A C6 H6F 56.3 . . ?
H6B C6 H6F 56.3 . . ?
H6C C6 H6F 141.1 . . ?
H6D C6 H6F 109.5 . . ?
H6E C6 H6F 109.5 . . ?
C9 C7 O1 81.7(15) . . ?
C7 C9 C7 112.6(11) 44_665 29_655 ?
C7 C9 C7 103(2) 44_665 18 ?
C7 C9 C7 112.6(11) 29_655 18 ?
C7 C9 C7 112.6(11) 44_665 . ?
C7 C9 C7 103(2) 29_655 . ?
C7 C9 C7 112.6(11) 18 . ?
C7 C9 O1 128.3(11) 44_665 . ?
C7 C9 O1 51.7(11) 29_655 . ?
C7 C9 O1 128.3(11) 18 . ?
C7 C9 O1 51.7(11) . . ?
C7 C9 O1 51.7(11) 44_665 18 ?
C7 C9 O1 128.3(11) 29_655 18 ?
C7 C9 O1 51.7(11) 18 18 ?
C7 C9 O1 128.3(10) . 18 ?
O1 C9 O1 180.0 . 18 ?
C10 C10 O2 61(5) 27_556 . ?
C10 C10 O2 61(5) 27_556 29_655 ?
O2 C10 O2 47(5) . 29_655 ?
C10 C10 C11 151(3) 27_556 9 ?
O2 C10 C11 93(5) . 9 ?
O2 C10 C11 93(5) 29_655 9 ?
C10 C10 C11 66(4) 27_556 . ?
O2 C10 C11 46.3(9) . . ?
O2 C10 C11 91(5) 29_655 . ?
C11 C10 C11 105(5) 9 . ?
C10 C10 C11 66(4) 27_556 29_655 ?
O2 C10 C11 91(5) . 29_655 ?
O2 C10 C11 46.3(9) 29_655 29_655 ?
C11 C10 C11 105(5) 9 29_655 ?
C11 C10 C11 128(5) . 29_655 ?
O2 C11 C10 81(6) . 17 ?
O2 C11 C10 53.4(11) . . ?
C10 C11 C10 127(6) 17 . ?
O2 C11 C10 53.4(11) . 27_556 ?
C10 C11 C10 127(6) 17 27_556 ?
C10 C11 C10 47(7) . 27_556 ?
O1 C8 C8 180.0 . 25_665 ?

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 N1 C1 N2 -6.0(11) 18 . . . ?
C1 N1 C1 C2 177.8(16) 18 . . . ?
C1 N2 C1 N1 -179.3(5) 27_556 . . . ?
Cr1 N2 C1 N1 10.9(19) . . . . ?
C1 N2 C1 C2 -3(2) 27_556 . . . ?
Cr1 N2 C1 C2 -172.6(11) . . . . ?
N1 C1 C2 C3 3(3) . . . . ?
N2 C1 C2 C3 -174(2) . . . . ?
N1 C1 C2 C2 178.4(10) . . . 27_556 ?
N2 C1 C2 C2 1.6(12) . . . 27_556 ?
C1 C2 C3 C5 154(6) . . . . ?
C2 C2 C3 C5 -22(6) 27_556 . . . ?
C1 C2 C3 C4 -172(3) . . . . ?
C2 C2 C3 C4 13(3) 27_556 . . . ?
C2 C3 C4 C4 -14(4) . . . 27_556 ?
C2 C3 C5 C5 20(5) . . . 27_556 ?
C8 O1 C7 C9 180.0 . . . . ?
C7 O1 C7 C9 0.0 29_655 . . . ?
O1 C7 C9 C7 -121.8(6) . . . 44_665 ?
O1 C7 C9 C7 0.0 . . . 29_655 ?
O1 C7 C9 C7 121.8(6) . . . 18 ?
O1 C7 C9 O1 180.0 . . . 18 ?
C7 O1 C9 C7 -90.000(2) 29_655 . . 44_665 ?
C7 O1 C9 C7 90.000(2) . . . 44_665 ?
C7 O1 C9 C7 180.0 . . . 29_655 ?
C7 O1 C9 C7 90.000(2) 29_655 . . 18 ?
C7 O1 C9 C7 -90.000(2) . . . 18 ?
C7 O1 C9 C7 180.0 29_655 . . . ?
O2 O2 C10 C10 76(3) 29_655 . . 27_556 ?
C11 O2 C10 C10 -84.5(13) . . . 27_556 ?
O2 O2 C10 C10 41(2) 35_556 . . 27_556 ?
O2 O2 C10 C10 146(3) 9 . . 27_556 ?
O2 O2 C10 C10 -179(6) 17 . . 27_556 ?
C11 O2 C10 O2 -160(4) . . . 29_655 ?
C10 O2 C10 O2 -76(3) 27_556 . . 29_655 ?
O2 O2 C10 O2 -34(5) 35_556 . . 29_655 ?
O2 O2 C10 O2 70(2) 9 . . 29_655 ?
O2 O2 C10 O2 105(5) 17 . . 29_655 ?
O2 O2 C10 C11 -91(2) 29_655 . . 9 ?
C11 O2 C10 C11 108.4(19) . . . 9 ?
C10 O2 C10 C11 -167.1(9) 27_556 . . 9 ?
O2 O2 C10 C11 -126(3) 35_556 . . 9 ?
O2 O2 C10 C11 -21(3) 9 . . 9 ?
O2 O2 C10 C11 14(6) 17 . . 9 ?
O2 O2 C10 C11 160(4) 29_655 . . . ?
C10 O2 C10 C11 84.5(13) 27_556 . . . ?
O2 O2 C10 C11 126.0(16) 35_556 . . . ?
O2 O2 C10 C11 -129(3) 9 . . . ?
O2 O2 C10 C11 -95(6) 17 . . . ?
O2 O2 C10 C11 14(3) 29_655 . . 29_655 ?
C11 O2 C10 C11 -146(7) . . . 29_655 ?
C10 O2 C10 C11 -62(6) 27_556 . . 29_655 ?
O2 O2 C10 C11 -20(8) 35_556 . . 29_655 ?
O2 O2 C10 C11 84(5) 9 . . 29_655 ?
O2 O2 C10 C11 119(6) 17 . . 29_655 ?
O2 O2 C11 C10 180.0 29_655 . . 17 ?
C10 O2 C11 C10 -150(5) . . . 17 ?
C10 O2 C11 C10 150(5) 27_556 . . 17 ?
O2 O2 C11 C10 83(6) 35_556 . . 17 ?
O2 O2 C11 C10 -83(6) 9 . . 17 ?
O2 O2 C11 C10 23(3) 22_566 . . 17 ?
O2 O2 C11 C10 -23(3) 17 . . 17 ?
O2 O2 C11 C10 -30(5) 29_655 . . . ?
C10 O2 C11 C10 -60(9) 27_556 . . . ?
O2 O2 C11 C10 -127(8) 35_556 . . . ?
O2 O2 C11 C10 67(8) 9 . . . ?
O2 O2 C11 C10 173(6) 22_566 . . . ?
O2 O2 C11 C10 127(5) 17 . . . ?
O2 O2 C11 C10 30(5) 29_655 . . 27_556 ?
C10 O2 C11 C10 60(9) . . . 27_556 ?
O2 O2 C11 C10 -67(8) 35_556 . . 27_556 ?
O2 O2 C11 C10 127(8) 9 . . 27_556 ?
O2 O2 C11 C10 -127(5) 22_566 . . 27_556 ?
O2 O2 C11 C10 -173(6) 17 . . 27_556 ?

_refine_diff_density_rms         0.170

####################################################################### 
# 
# 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_PcCrPhMeLiI
_database_code_depnum_ccdc_archive 'CCDC 1573733'
_audit_update_record             
;
2017-09-09 deposited with the CCDC.
2017-12-11 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_formula_sum            'C182 H84 Cr4 I2 Li2.04 N32 O10'
_chemical_formula_moiety         'C182 H84 Cr4 I2 Li2.04 N32 O10'
_chemical_formula_weight         3354.76
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      orthorhombic
_space_group_IT_number           73
_space_group_name_H-M_alt        'I b c a'
_space_group_name_Hall           '-I 2b 2c'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, y+1, -z+1'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z-1/2'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, z'
#------------------------------------------------
_cell_length_a                   24.4994(14)
_cell_length_b                   24.2314(16)
_cell_length_c                   35.7646(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21232(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5435
_cell_measurement_theta_min      3.61
_cell_measurement_theta_max      58.99

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.107

_exptl_crystal_density_diffrn    1.050
_exptl_crystal_density_meas      ?
# Non-dispersive F(000): 
_exptl_crystal_F_000             6752
_exptl_absorpt_coefficient_mu    4.363
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_absorpt_correction_T_min  0.2958
_exptl_absorpt_correction_T_max  0.6356

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'φ and ω scans'
_diffrn_ambient_temperature      150(2)
_diffrn_reflns_number            41403
_diffrn_reflns_av_R_equivalents  0.2346
_diffrn_reflns_theta_min         2.186
_diffrn_reflns_theta_max         59.047
_diffrn_reflns_theta_full        59.047
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       36

#==========================================================================
# 8. REFINEMENT DATA


# The values actually used during refinement 
# The I/u(I) cutoff below was used for refinement as 
# well as the _gt R-factors: 
_reflns_number_total             6929
_reflns_number_gt                2116
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'


_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .



_refine_ls_number_reflns         6929
_refine_ls_number_parameters     545
_refine_ls_number_restraints     940
_refine_ls_R_factor_all          0.4574
_refine_ls_R_factor_gt           0.2937
_refine_ls_wR_factor_ref         0.6296
_refine_ls_wR_factor_gt          0.5450
_refine_ls_goodness_of_fit_ref   1.600
_refine_ls_restrained_S_all      1.542
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001








_refine_diff_density_max         1.591
_refine_diff_density_min         -0.746

#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'


#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

# Replace trailing . with the number of unfound
# hydrogen atoms attaced to relavent atom
# TODO check _oxford_atom_site_special_shape
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
Cr2 Cr 0.250000 0.250000 0.250000 0.115(2) Uani 1 2 d S U P . .
N9 N 0.2720(8) 0.3191(10) 0.2217(6) 0.114(6) Uani 1 1 d . U . . .
N10 N 0.2318(9) 0.3903(11) 0.2613(7) 0.132(7) Uani 1 1 d . U . . .
N11 N 0.2159(8) 0.2972(10) 0.2874(6) 0.125(6) Uani 1 1 d . U . . .
N12 N 0.3181(9) 0.2778(11) 0.1711(6) 0.120(7) Uiso 1 1 d . U . . .
C39 C 0.2956(13) 0.3191(14) 0.1874(9) 0.129(9) Uiso 1 1 d . U . . .
C40 C 0.3022(11) 0.3779(12) 0.1766(8) 0.114(8) Uiso 1 1 d . U . . .
C41 C 0.3256(12) 0.3995(13) 0.1466(8) 0.133(9) Uiso 1 1 d . U . . .
H41 H 0.342618 0.375431 0.129192 0.159 Uiso 1 1 calc R U . . .
C42 C 0.3262(13) 0.4513(14) 0.1402(8) 0.144(10) Uiso 1 1 d . U . . .
H42 H 0.343106 0.464758 0.118083 0.172 Uiso 1 1 calc R U . . .
C43 C 0.3007(13) 0.4909(16) 0.1668(9) 0.174(11) Uani 1 1 d . U . . .
H43 H 0.300530 0.529634 0.162574 0.209 Uiso 1 1 calc R U . . .
C44 C 0.2760(12) 0.4658(14) 0.1997(9) 0.149(10) Uiso 1 1 d . U . . .
H44 H 0.258854 0.487332 0.218599 0.179 Uiso 1 1 calc R U . . .
C45 C 0.2790(12) 0.4077(13) 0.2020(8) 0.129(9) Uiso 1 1 d . U . . .
C46 C 0.2573(13) 0.3730(14) 0.2337(9) 0.125(9) Uiso 1 1 d . U . . .
C47 C 0.2080(12) 0.3561(15) 0.2870(10) 0.135(7) Uani 1 1 d . U . . .
C48 C 0.1857(11) 0.3757(15) 0.3218(9) 0.123(7) Uani 1 1 d . U . . .
C49 C 0.1683(11) 0.4266(14) 0.3352(9) 0.133(7) Uani 1 1 d . U . . .
H49 H 0.174496 0.459021 0.320854 0.159 Uiso 1 1 calc R U . . .
C50 C 0.1420(12) 0.4301(15) 0.3693(10) 0.147(9) Uani 1 1 d . U . . .
H50 H 0.137556 0.464849 0.381209 0.176 Uiso 1 1 calc R U . . .
C51 C 0.1225(12) 0.3833(13) 0.3857(10) 0.144(8) Uani 1 1 d . U . . .
H51 H 0.096072 0.386455 0.405004 0.173 Uiso 1 1 calc R U . . .
C52 C 0.1407(11) 0.3287(13) 0.3745(8) 0.134(8) Uani 1 1 d . U . . .
H52 H 0.135075 0.296466 0.389168 0.161 Uiso 1 1 calc R U . . .
C53 C 0.1675(11) 0.3286(14) 0.3399(9) 0.126(7) Uani 1 1 d . U . . .
C54 C 0.3150(12) 0.2290(14) 0.1801(8) 0.130(10) Uiso 1 1 d . U . . .
C115 C 0.3286(9) 0.2566(12) 0.3181(7) 0.053(8) Uiso 0.5 1 d G U P A 1
H115 H 0.294881 0.252205 0.330843 0.063 Uiso 0.5 1 calc R U P A 1
C116 C 0.3311(10) 0.2501(13) 0.2796(7) 0.070(8) Uani 0.5 1 d G U P A 1
C117 C 0.3805(12) 0.2566(14) 0.2610(6) 0.100(9) Uani 0.5 1 d G U P A 1
H117 H 0.382191 0.252114 0.234587 0.120 Uiso 0.5 1 calc R U P A 1
C118 C 0.4275(9) 0.2696(15) 0.2809(9) 0.130(11) Uani 0.5 1 d G U P A 1
H118 H 0.461216 0.273986 0.268213 0.156 Uiso 0.5 1 calc R U P A 1
C119 C 0.4250(10) 0.2761(15) 0.3195(9) 0.128(12) Uani 0.5 1 d G U P A 1
H119 H 0.457074 0.284968 0.333155 0.154 Uiso 0.5 1 calc R U P A 1
C120 C 0.3756(12) 0.2696(13) 0.3381(6) 0.113(10) Uani 0.5 1 d G U P A 1
H120 H 0.373907 0.274078 0.364470 0.136 Uiso 0.5 1 calc R U P A 1
Cr1 Cr 0.500000 0.500000 0.500000 0.115(2) Uani 1 2 d S U P B 1
N1 N 0.4377(9) 0.4698(9) 0.4720(6) 0.123(6) Uani 1 1 d . U . B 1
N2 N 0.3626(8) 0.5033(10) 0.5140(7) 0.124(6) Uani 1 1 d . U . B 1
N3 N 0.4532(8) 0.5310(9) 0.5392(6) 0.116(6) Uani 1 1 d . U . B 1
N4 N 0.4829(10) 0.4249(9) 0.4179(6) 0.124(7) Uiso 1 1 d . U . B 1
C7 C 0.4384(13) 0.4436(12) 0.4384(8) 0.122(7) Uani 1 1 d . U . B 1
C8 C 0.3847(12) 0.4265(11) 0.4278(8) 0.117(8) Uiso 1 1 d . U . B 1
C9 C 0.3588(14) 0.4025(12) 0.3978(9) 0.149(10) Uiso 1 1 d . U . B 1
H9 H 0.382013 0.388661 0.378711 0.179 Uiso 1 1 calc R U . B 1
C10 C 0.3058(14) 0.3960(12) 0.3920(8) 0.129(9) Uiso 1 1 d . U . B 1
H10 H 0.290643 0.377236 0.371073 0.154 Uiso 1 1 calc R U . B 1
C11 C 0.2767(13) 0.4188(12) 0.4187(9) 0.139(9) Uani 1 1 d . U . B 1
H11 H 0.238309 0.415752 0.415727 0.167 Uiso 1 1 calc R U . B 1
C12 C 0.2938(12) 0.4473(13) 0.4515(8) 0.140(9) Uani 1 1 d . U . B 1
H12 H 0.268683 0.459112 0.470073 0.168 Uiso 1 1 calc R U . B 1
C13 C 0.3441(12) 0.4560(13) 0.4543(8) 0.132(7) Uani 1 1 d . U . B 1
C14 C 0.3841(12) 0.4786(13) 0.4833(9) 0.127(7) Uani 1 1 d . U . B 1
C15 C 0.3971(12) 0.5283(12) 0.5388(8) 0.118(6) Uani 1 1 d . U . B 1
C16 C 0.3729(11) 0.5519(11) 0.5707(8) 0.118(6) Uani 1 1 d . U . B 1
C17 C 0.3219(12) 0.5571(12) 0.5865(8) 0.136(8) Uani 1 1 d . U . B 1
H17 H 0.291114 0.539052 0.575968 0.163 Uiso 1 1 calc R U . B 1
C18 C 0.3170(15) 0.5891(16) 0.6178(10) 0.177(10) Uani 1 1 d . U . B 1
H18 H 0.281866 0.601998 0.625020 0.212 Uiso 1 1 calc R U . B 1
C19 C 0.3633(14) 0.6037(14) 0.6400(9) 0.162(10) Uani 1 1 d . U . B 1
H19 H 0.359004 0.616960 0.664787 0.195 Uiso 1 1 calc R U . B 1
C20 C 0.4151(14) 0.5978(15) 0.6241(9) 0.159(9) Uani 1 1 d . U . B 1
H20 H 0.445646 0.613481 0.636520 0.191 Uiso 1 1 calc R U . B 1
C21 C 0.4224(11) 0.5722(13) 0.5938(9) 0.129(7) Uani 1 1 d . U . B 1
C22 C 0.5315(12) 0.4409(10) 0.4298(7) 0.097(7) Uiso 1 1 d . U . B 1
C122 C 0.4941(14) 0.5760(11) 0.4665(7) 0.061(14) Uiso 0.5 1 d G U P B 1
C123 C 0.4724(13) 0.5726(12) 0.4307(8) 0.082(12) Uiso 0.5 1 d G U P B 1
H123 H 0.461025 0.537903 0.421040 0.098 Uiso 0.5 1 calc R U P B 1
C124 C 0.4672(14) 0.6199(15) 0.4090(7) 0.135(13) Uani 0.5 1 d G U P B 1
H124 H 0.452360 0.617529 0.384501 0.162 Uiso 0.5 1 calc R U P B 1
C125 C 0.4838(16) 0.6706(12) 0.4231(10) 0.156(15) Uani 0.5 1 d G U P B 1
H125 H 0.480278 0.702956 0.408271 0.188 Uiso 0.5 1 calc R U P B 1
C126 C 0.5055(14) 0.6741(11) 0.4589(10) 0.141(14) Uani 0.5 1 d G U P B 1
H126 H 0.516860 0.708758 0.468582 0.169 Uiso 0.5 1 calc R U P B 1
C127 C 0.5107(13) 0.6268(14) 0.4806(7) 0.092(12) Uiso 0.5 1 d G U P B 1
H127 H 0.525526 0.629133 0.505121 0.110 Uiso 0.5 1 calc R U P B 1
I2 I 0.4587(11) 0.5784(10) 0.2985(7) 0.396(11) Uani 0.25 1 d D U P C 1
O1 O 0.488(2) 0.506(3) 0.3048(13) 0.241(10) Uani 0.5 1 d D U P C 1
O2 O 0.4353(13) 0.4358(19) 0.2627(10) 0.167(9) Uani 0.5 1 d D U P C 1
O3 O 0.5664(12) 0.4462(17) 0.2465(7) 0.177(10) Uani 0.5 1 d D U P C 1
C71 C 0.413(2) 0.406(2) 0.2339(14) 0.158(12) Uani 0.5 1 d D U P C 1
C72 C 0.437(2) 0.436(3) 0.3060(10) 0.177(11) Uani 0.5 1 d D U P C 1
C73 C 0.455(2) 0.478(2) 0.3292(19) 0.226(11) Uani 0.5 1 d D U P C 1
C74 C 0.520(2) 0.521(3) 0.3352(18) 0.254(12) Uani 0.5 1 d D U P C 1
C300 C 0.6206(16) 0.500000 0.250000 0.190(13) Uani 1 2 d DS TU P C 1
C301 C 0.6137(17) 0.4508(14) 0.2662(13) 0.188(13) Uani 0.5 1 d D U P C 1
C302 C 0.5660(19) 0.3847(18) 0.2590(12) 0.171(12) Uani 0.5 1 d D U P C 1
Li1 Li 0.503(2) 0.500000 0.250000 0.224(10) Uani 1 2 d DS TU P C 1
O7 O 0.299(3) 0.131(3) 0.5215(14) 0.314(19) Uani 0.5 1 d D U P D 1
O10 O 0.2655(19) 0.232(2) 0.4430(8) 0.257(18) Uani 0.5 1 d D U P D 1
C1 C 0.263(5) 0.095(4) 0.504(3) 0.29(2) Uani 0.5 1 d D U P D 1
C2 C 0.307(4) 0.178(3) 0.5010(15) 0.303(19) Uani 0.5 1 d D U P D 1
C3 C 0.299(3) 0.242(3) 0.4127(14) 0.28(3) Uani 0.5 1 d D U P D 1
C5 C 0.294(4) 0.175(3) 0.4621(14) 0.302(18) Uani 0.5 1 d D U P D 1
I1 I 0.1799(13) 0.2914(15) 0.4946(8) 0.490(18) Uani 0.25 1 d D U P E 2
Li2 Li 0.250000 0.190(2) 0.500000 0.320(19) Uani 0.02 2 d DS TU P E 2
C6 C 0.5061(12) 0.4049(12) 0.5417(7) 0.099(9) Uiso 1 1 d . . . F 2
C107 C 0.3409(8) 0.2585(9) 0.2937(5) 0.054(5) Uiso 1 1 d . U . G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr2 N11 1.95(2) 13 ?
Cr2 N11 1.95(2) . ?
Cr2 N9 2.03(2) . ?
Cr2 N9 2.03(2) 13 ?
Cr2 C116 2.25(2) . ?
Cr2 C116 2.25(2) 13 ?
N9 C39 1.36(3) . ?
N9 C46 1.42(3) . ?
N10 C46 1.24(3) . ?
N10 C47 1.37(3) . ?
N11 C47 1.44(3) . ?
N11 C54 1.53(3) 13 ?
N12 C54 1.23(3) . ?
N12 C39 1.28(3) . ?
C39 C40 1.49(3) . ?
C40 C45 1.29(3) . ?
C40 C41 1.32(3) . ?
C41 C42 1.28(4) . ?
C42 C43 1.49(4) . ?
C43 C44 1.46(4) . ?
C44 C45 1.41(4) . ?
C45 C46 1.51(3) . ?
C47 C48 1.44(4) . ?
C48 C53 1.39(4) . ?
C48 C49 1.39(4) . ?
C49 C50 1.38(4) . ?
C50 C51 1.36(4) . ?
C51 C52 1.45(4) . ?
C52 C53 1.40(3) . ?
C53 C54 1.63(4) 13 ?
C115 C116 1.3900 . ?
C115 C120 1.3900 . ?
C116 C117 1.3900 . ?
C117 C118 1.3900 . ?
C118 C119 1.3900 . ?
C119 C120 1.3900 . ?
Cr1 N3 1.96(2) . ?
Cr1 N3 1.96(2) 9_666 ?
Cr1 N1 1.97(2) 9_666 ?
Cr1 N1 1.97(2) . ?
Cr1 C122 2.20(2) 9_666 ?
Cr1 C122 2.20(2) . ?
N1 C7 1.36(3) . ?
N1 C14 1.39(3) . ?
N2 C14 1.36(3) . ?
N2 C15 1.37(3) . ?
N3 C22 1.35(3) 9_666 ?
N3 C15 1.38(3) . ?
N4 C22 1.32(3) . ?
N4 C7 1.39(3) . ?
C7 C8 1.43(3) . ?
C8 C9 1.37(3) . ?
C8 C13 1.55(3) . ?
C9 C10 1.32(3) . ?
C10 C11 1.31(3) . ?
C11 C12 1.42(3) . ?
C12 C13 1.25(3) . ?
C13 C14 1.53(4) . ?
C15 C16 1.41(3) . ?
C16 C17 1.38(3) . ?
C16 C21 1.55(4) . ?
C17 C18 1.37(4) . ?
C18 C19 1.43(4) . ?
C19 C20 1.40(4) . ?
C20 C21 1.26(3) . ?
C21 C22 1.44(3) 9_666 ?
C122 C123 1.3900 . ?
C122 C127 1.3900 . ?
C123 C124 1.3900 . ?
C124 C125 1.3900 . ?
C125 C126 1.3900 . ?
C126 C127 1.3900 . ?
I2 C71 1.65(6) 3_565 ?
I2 O1 1.90(6) . ?
I2 O2 2.29(4) 3_565 ?
I2 C74 2.42(9) . ?
I2 Li1 2.796(18) . ?
O1 C73 1.38(2) . ?
O1 C74 1.384(19) . ?
O1 Li1 2.00(5) . ?
O2 C71 1.367(19) . ?
O2 C72 1.552(19) . ?
O2 Li1 2.33(6) . ?
O3 C301 1.362(19) . ?
O3 C302 1.555(19) . ?
O3 C300 1.867(19) . ?
O3 Li1 2.02(6) . ?
C72 C73 1.39(2) . ?
C73 C74 1.91(2) . ?
C300 C301 1.34(2) 3_565 ?
C300 C301 1.34(2) . ?
C301 C302 2.00(6) . ?
O7 C2 1.37(2) . ?
O7 C1 1.38(2) . ?
O10 C3 1.37(2) . ?
O10 C5 1.69(2) . ?
C1 C1 0.70(18) 8_545 ?
C2 C5 1.43(2) . ?
I1 Li2 3.00(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Cr2 N11 180.0(11) 13 . ?
N11 Cr2 N9 91.7(10) 13 . ?
N11 Cr2 N9 88.3(10) . . ?
N11 Cr2 N9 88.3(10) 13 13 ?
N11 Cr2 N9 91.7(10) . 13 ?
N9 Cr2 N9 180.0 . 13 ?
N11 Cr2 C116 86.8(9) 13 . ?
N11 Cr2 C116 93.2(9) . . ?
N9 Cr2 C116 89.9(9) . . ?
N9 Cr2 C116 90.1(9) 13 . ?
N11 Cr2 C116 93(3) 13 13 ?
N11 Cr2 C116 87(3) . 13 ?
N9 Cr2 C116 90(3) . 13 ?
N9 Cr2 C116 90(3) 13 13 ?
C116 Cr2 C116 180(4) . 13 ?
C39 N9 C46 112(3) . . ?
C39 N9 Cr2 124(2) . . ?
C46 N9 Cr2 123(2) . . ?
C46 N10 C47 123(3) . . ?
C47 N11 C54 111(3) . 13 ?
C47 N11 Cr2 129(2) . . ?
C54 N11 Cr2 119(2) 13 . ?
C54 N12 C39 127(3) . . ?
N12 C39 N9 126(3) . . ?
N12 C39 C40 126(3) . . ?
N9 C39 C40 106(3) . . ?
C45 C40 C41 123(3) . . ?
C45 C40 C39 108(3) . . ?
C41 C40 C39 130(3) . . ?
C42 C41 C40 123(3) . . ?
C41 C42 C43 121(3) . . ?
C44 C43 C42 115(3) . . ?
C45 C44 C43 116(3) . . ?
C40 C45 C44 123(3) . . ?
C40 C45 C46 112(3) . . ?
C44 C45 C46 125(3) . . ?
N10 C46 N9 133(3) . . ?
N10 C46 C45 126(4) . . ?
N9 C46 C45 101(3) . . ?
N10 C47 N11 123(3) . . ?
N10 C47 C48 123(4) . . ?
N11 C47 C48 112(3) . . ?
C53 C48 C49 118(3) . . ?
C53 C48 C47 105(3) . . ?
C49 C48 C47 135(4) . . ?
C50 C49 C48 120(4) . . ?
C51 C50 C49 119(4) . . ?
C50 C51 C52 122(3) . . ?
C53 C52 C51 113(3) . . ?
C48 C53 C52 124(3) . . ?
C48 C53 C54 115(3) . 13 ?
C52 C53 C54 121(3) . 13 ?
N12 C54 N11 129(3) . 13 ?
N12 C54 C53 134(3) . 13 ?
N11 C54 C53 96(3) 13 13 ?
C116 C115 C120 120.0 . . ?
C117 C116 C115 120.0 . . ?
C117 C116 Cr2 123.0(14) . . ?
C115 C116 Cr2 115.3(14) . . ?
C116 C117 C118 120.0 . . ?
C117 C118 C119 120.0 . . ?
C120 C119 C118 120.0 . . ?
C119 C120 C115 120.0 . . ?
N3 Cr1 N3 180.0 . 9_666 ?
N3 Cr1 N1 86.9(9) . 9_666 ?
N3 Cr1 N1 93.1(9) 9_666 9_666 ?
N3 Cr1 N1 93.1(9) . . ?
N3 Cr1 N1 86.9(9) 9_666 . ?
N1 Cr1 N1 180.0 9_666 . ?
N3 Cr1 C122 88.3(10) . 9_666 ?
N3 Cr1 C122 91.7(10) 9_666 9_666 ?
N1 Cr1 C122 89.1(10) 9_666 9_666 ?
N1 Cr1 C122 90.9(10) . 9_666 ?
N3 Cr1 C122 91.7(10) . . ?
N3 Cr1 C122 88.3(10) 9_666 . ?
N1 Cr1 C122 90.9(10) 9_666 . ?
N1 Cr1 C122 89.1(10) . . ?
C122 Cr1 C122 180.0(17) 9_666 . ?
C7 N1 C14 110(3) . . ?
C7 N1 Cr1 128(2) . . ?
C14 N1 Cr1 122(2) . . ?
C14 N2 C15 119(2) . . ?
C22 N3 C15 108(2) 9_666 . ?
C22 N3 Cr1 128.1(19) 9_666 . ?
C15 N3 Cr1 124(2) . . ?
C22 N4 C7 116(2) . . ?
N1 C7 N4 129(3) . . ?
N1 C7 C8 111(3) . . ?
N4 C7 C8 119(3) . . ?
C9 C8 C7 139(3) . . ?
C9 C8 C13 112(3) . . ?
C7 C8 C13 107(3) . . ?
C10 C9 C8 129(3) . . ?
C11 C10 C9 111(3) . . ?
C10 C11 C12 130(3) . . ?
C13 C12 C11 116(3) . . ?
C12 C13 C14 138(3) . . ?
C12 C13 C8 120(3) . . ?
C14 C13 C8 100(3) . . ?
N2 C14 N1 132(3) . . ?
N2 C14 C13 117(3) . . ?
N1 C14 C13 111(3) . . ?
N2 C15 N3 130(3) . . ?
N2 C15 C16 117(3) . . ?
N3 C15 C16 113(3) . . ?
C17 C16 C15 139(3) . . ?
C17 C16 C21 118(3) . . ?
C15 C16 C21 103(3) . . ?
C18 C17 C16 118(3) . . ?
C17 C18 C19 122(4) . . ?
C20 C19 C18 118(3) . . ?
C21 C20 C19 122(4) . . ?
C20 C21 C22 136(3) . 9_666 ?
C20 C21 C16 120(3) . . ?
C22 C21 C16 103(3) 9_666 . ?
N4 C22 N3 131(3) . 9_666 ?
N4 C22 C21 117(3) . 9_666 ?
N3 C22 C21 112(3) 9_666 9_666 ?
C123 C122 C127 120.0 . . ?
C123 C122 Cr1 118.4(17) . . ?
C127 C122 Cr1 121.6(17) . . ?
C122 C123 C124 120.0 . . ?
C125 C124 C123 120.0 . . ?
C124 C125 C126 120.0 . . ?
C127 C126 C125 120.0 . . ?
C126 C127 C122 120.0 . . ?
C71 I2 O1 123(3) 3_565 . ?
C71 I2 O2 36.2(12) 3_565 3_565 ?
O1 I2 O2 94(2) . 3_565 ?
C71 I2 C74 158(3) 3_565 . ?
O1 I2 C74 34.9(17) . . ?
O2 I2 C74 126.0(19) 3_565 . ?
C71 I2 Li1 89(2) 3_565 . ?
O1 I2 Li1 45.6(14) . . ?
O2 I2 Li1 53.3(15) 3_565 . ?
C74 I2 Li1 73.0(13) . . ?
C73 O1 C74 87.7(16) . . ?
C73 O1 I2 108(4) . . ?
C74 O1 I2 93(6) . . ?
C73 O1 Li1 134(5) . . ?
C74 O1 Li1 133(4) . . ?
I2 O1 Li1 92(2) . . ?
C71 O2 C72 140(5) . . ?
C71 O2 I2 45(3) . 3_565 ?
C72 O2 I2 162(3) . 3_565 ?
C71 O2 Li1 119(3) . . ?
C72 O2 Li1 100(3) . . ?
I2 O2 Li1 74.6(12) 3_565 . ?
C301 O3 C302 86(3) . . ?
C301 O3 C300 45.7(10) . . ?
C302 O3 C300 131(3) . . ?
C301 O3 Li1 124(3) . . ?
C302 O3 Li1 127(3) . . ?
C300 O3 Li1 95(3) . . ?
O2 C71 I2 98(3) . 3_565 ?
C73 C72 O2 127(6) . . ?
O1 C73 C72 100(6) . . ?
O1 C73 C74 46.3(10) . . ?
C72 C73 C74 137(5) . . ?
O1 C74 C73 46.0(10) . . ?
O1 C74 I2 52(4) . . ?
C73 C74 I2 75(3) . . ?
C301 C300 C301 165(4) 3_565 . ?
C301 C300 O3 120(4) 3_565 . ?
C301 C300 O3 46.8(10) . . ?
C301 C300 O3 46.8(10) 3_565 3_565 ?
C301 C300 O3 120(4) . 3_565 ?
O3 C300 O3 89(3) . 3_565 ?
C300 C301 O3 87.5(16) . . ?
C300 C301 C302 137(2) . . ?
O3 C301 C302 51.0(18) . . ?
O3 C302 C301 42.8(14) . . ?
O1 Li1 O1 158(4) 3_565 . ?
O1 Li1 O3 104.7(19) 3_565 3_565 ?
O1 Li1 O3 92(2) . 3_565 ?
O1 Li1 O3 92(2) 3_565 . ?
O1 Li1 O3 104.7(19) . . ?
O3 Li1 O3 81(3) 3_565 . ?
O1 Li1 O2 74(2) 3_565 3_565 ?
O1 Li1 O2 90(2) . 3_565 ?
O3 Li1 O2 97.3(13) 3_565 3_565 ?
O3 Li1 O2 165.0(12) . 3_565 ?
O1 Li1 O2 90(2) 3_565 . ?
O1 Li1 O2 74(2) . . ?
O3 Li1 O2 165.0(12) 3_565 . ?
O3 Li1 O2 97.3(13) . . ?
O2 Li1 O2 88(2) 3_565 . ?
O1 Li1 I2 42.8(18) 3_565 3_565 ?
O1 Li1 I2 126(3) . 3_565 ?
O3 Li1 I2 140.7(16) 3_565 3_565 ?
O3 Li1 I2 79.8(10) . 3_565 ?
O2 Li1 I2 93.0(18) 3_565 3_565 ?
O2 Li1 I2 52.1(12) . 3_565 ?
O1 Li1 I2 126(3) 3_565 . ?
O1 Li1 I2 42.8(17) . . ?
O3 Li1 I2 79.8(10) 3_565 . ?
O3 Li1 I2 140.7(16) . . ?
O2 Li1 I2 52.1(12) 3_565 . ?
O2 Li1 I2 93.0(18) . . ?
I2 Li1 I2 134(2) 3_565 . ?
C2 O7 C1 112(7) . . ?
C3 O10 C5 102.5(17) . . ?
C1 C1 O7 141(10) 8_545 . ?
O7 C2 C5 117(6) . . ?
C2 C5 O10 117(5) . . ?
I1 Li2 I1 70.4(16) 8_545 . ?

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
C54 N12 C39 N9 13(5) . . . . ?
C54 N12 C39 C40 177(3) . . . . ?
C46 N9 C39 N12 172(3) . . . . ?
Cr2 N9 C39 N12 -16(4) . . . . ?
C46 N9 C39 C40 5(3) . . . . ?
Cr2 N9 C39 C40 177.4(15) . . . . ?
N12 C39 C40 C45 -172(3) . . . . ?
N9 C39 C40 C45 -6(3) . . . . ?
N12 C39 C40 C41 9(5) . . . . ?
N9 C39 C40 C41 176(3) . . . . ?
C45 C40 C41 C42 -1(5) . . . . ?
C39 C40 C41 C42 177(3) . . . . ?
C40 C41 C42 C43 1(5) . . . . ?
C41 C42 C43 C44 0(5) . . . . ?
C42 C43 C44 C45 -1(4) . . . . ?
C41 C40 C45 C44 1(5) . . . . ?
C39 C40 C45 C44 -178(3) . . . . ?
C41 C40 C45 C46 -178(3) . . . . ?
C39 C40 C45 C46 4(3) . . . . ?
C43 C44 C45 C40 0(4) . . . . ?
C43 C44 C45 C46 179(3) . . . . ?
C47 N10 C46 N9 -4(5) . . . . ?
C47 N10 C46 C45 172(3) . . . . ?
C39 N9 C46 N10 174(3) . . . . ?
Cr2 N9 C46 N10 2(5) . . . . ?
C39 N9 C46 C45 -3(3) . . . . ?
Cr2 N9 C46 C45 -175.4(15) . . . . ?
C40 C45 C46 N10 -178(3) . . . . ?
C44 C45 C46 N10 4(5) . . . . ?
C40 C45 C46 N9 0(3) . . . . ?
C44 C45 C46 N9 -179(3) . . . . ?
C46 N10 C47 N11 8(4) . . . . ?
C46 N10 C47 C48 170(3) . . . . ?
C54 N11 C47 N10 179(2) 13 . . . ?
Cr2 N11 C47 N10 -11(4) . . . . ?
C54 N11 C47 C48 15(3) 13 . . . ?
Cr2 N11 C47 C48 -174.4(18) . . . . ?
N10 C47 C48 C53 -178(3) . . . . ?
N11 C47 C48 C53 -14(3) . . . . ?
N10 C47 C48 C49 20(5) . . . . ?
N11 C47 C48 C49 -176(3) . . . . ?
C53 C48 C49 C50 11(4) . . . . ?
C47 C48 C49 C50 172(3) . . . . ?
C48 C49 C50 C51 -15(5) . . . . ?
C49 C50 C51 C52 17(5) . . . . ?
C50 C51 C52 C53 -16(4) . . . . ?
C49 C48 C53 C52 -12(4) . . . . ?
C47 C48 C53 C52 -177(3) . . . . ?
C49 C48 C53 C54 174(2) . . . 13 ?
C47 C48 C53 C54 9(3) . . . 13 ?
C51 C52 C53 C48 13(4) . . . . ?
C51 C52 C53 C54 -173(2) . . . 13 ?
C39 N12 C54 N11 0(5) . . . 13 ?
C39 N12 C54 C53 169(3) . . . 13 ?
C120 C115 C116 C117 0.0 . . . . ?
C120 C115 C116 Cr2 -166(2) . . . . ?
C115 C116 C117 C118 0.0 . . . . ?
Cr2 C116 C117 C118 164(2) . . . . ?
C116 C117 C118 C119 0.0 . . . . ?
C117 C118 C119 C120 0.0 . . . . ?
C118 C119 C120 C115 0.0 . . . . ?
C116 C115 C120 C119 0.0 . . . . ?
C14 N1 C7 N4 -177(3) . . . . ?
Cr1 N1 C7 N4 10(4) . . . . ?
C14 N1 C7 C8 -8(3) . . . . ?
Cr1 N1 C7 C8 178.5(17) . . . . ?
C22 N4 C7 N1 -10(4) . . . . ?
C22 N4 C7 C8 -178(2) . . . . ?
N1 C7 C8 C9 175(3) . . . . ?
N4 C7 C8 C9 -15(5) . . . . ?
N1 C7 C8 C13 13(3) . . . . ?
N4 C7 C8 C13 -177(2) . . . . ?
C7 C8 C9 C10 -171(3) . . . . ?
C13 C8 C9 C10 -9(4) . . . . ?
C8 C9 C10 C11 3(5) . . . . ?
C9 C10 C11 C12 -1(5) . . . . ?
C10 C11 C12 C13 6(5) . . . . ?
C11 C12 C13 C14 -173(3) . . . . ?
C11 C12 C13 C8 -12(4) . . . . ?
C9 C8 C13 C12 14(4) . . . . ?
C7 C8 C13 C12 -179(3) . . . . ?
C9 C8 C13 C14 -179(2) . . . . ?
C7 C8 C13 C14 -11(3) . . . . ?
C15 N2 C14 N1 5(5) . . . . ?
C15 N2 C14 C13 -174(2) . . . . ?
C7 N1 C14 N2 -179(3) . . . . ?
Cr1 N1 C14 N2 -5(5) . . . . ?
C7 N1 C14 C13 0(3) . . . . ?
Cr1 N1 C14 C13 173.8(17) . . . . ?
C12 C13 C14 N2 -10(6) . . . . ?
C8 C13 C14 N2 -174(2) . . . . ?
C12 C13 C14 N1 171(4) . . . . ?
C8 C13 C14 N1 7(3) . . . . ?
C14 N2 C15 N3 -3(5) . . . . ?
C14 N2 C15 C16 -178(3) . . . . ?
C22 N3 C15 N2 -178(3) 9_666 . . . ?
Cr1 N3 C15 N2 3(4) . . . . ?
C22 N3 C15 C16 -3(3) 9_666 . . . ?
Cr1 N3 C15 C16 177.9(17) . . . . ?
N2 C15 C16 C17 2(5) . . . . ?
N3 C15 C16 C17 -173(3) . . . . ?
N2 C15 C16 C21 176(2) . . . . ?
N3 C15 C16 C21 0(3) . . . . ?
C15 C16 C17 C18 -174(3) . . . . ?
C21 C16 C17 C18 12(4) . . . . ?
C16 C17 C18 C19 -18(5) . . . . ?
C17 C18 C19 C20 17(5) . . . . ?
C18 C19 C20 C21 -12(6) . . . . ?
C19 C20 C21 C22 179(3) . . . 9_666 ?
C19 C20 C21 C16 7(5) . . . . ?
C17 C16 C21 C20 -7(4) . . . . ?
C15 C16 C21 C20 177(3) . . . . ?
C17 C16 C21 C22 178(2) . . . 9_666 ?
C15 C16 C21 C22 3(3) . . . 9_666 ?
C7 N4 C22 N3 6(4) . . . 9_666 ?
C7 N4 C22 C21 -172(2) . . . 9_666 ?
C127 C122 C123 C124 0.0 . . . . ?
Cr1 C122 C123 C124 179(2) . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C124 C125 C126 C127 0.0 . . . . ?
C125 C126 C127 C122 0.0 . . . . ?
C123 C122 C127 C126 0.0 . . . . ?
Cr1 C122 C127 C126 -179(2) . . . . ?
C72 O2 C71 I2 -154(5) . . . 3_565 ?
Li1 O2 C71 I2 12(4) . . . 3_565 ?
C71 O2 C72 C73 -167(6) . . . . ?
I2 O2 C72 C73 96(13) 3_565 . . . ?
Li1 O2 C72 C73 25(6) . . . . ?
C74 O1 C73 C72 -150(6) . . . . ?
I2 O1 C73 C72 117(5) . . . . ?
Li1 O1 C73 C72 7(8) . . . . ?
I2 O1 C73 C74 -93(6) . . . . ?
Li1 O1 C73 C74 156(8) . . . . ?
O2 C72 C73 O1 -22(7) . . . . ?
O2 C72 C73 C74 -55(11) . . . . ?
I2 O1 C74 C73 108(4) . . . . ?
Li1 O1 C74 C73 -157(8) . . . . ?
C73 O1 C74 I2 -108(4) . . . . ?
Li1 O1 C74 I2 95(7) . . . . ?
C301 O3 C300 C301 -172(3) . . . 3_565 ?
C302 O3 C300 C301 173(3) . . . 3_565 ?
Li1 O3 C300 C301 -37(2) . . . 3_565 ?
C302 O3 C300 C301 -15(4) . . . . ?
Li1 O3 C300 C301 135(4) . . . . ?
C301 O3 C300 O3 -135(4) . . . 3_565 ?
C302 O3 C300 O3 -150(4) . . . 3_565 ?
Li1 O3 C300 O3 -0.002(0) . . . 3_565 ?
C301 C300 C301 O3 30(3) 3_565 . . . ?
O3 C300 C301 O3 55(4) 3_565 . . . ?
C301 C300 C301 C302 43(5) 3_565 . . . ?
O3 C300 C301 C302 13(4) . . . . ?
O3 C300 C301 C302 68(6) 3_565 . . . ?
C302 O3 C301 C300 169(3) . . . . ?
Li1 O3 C301 C300 -59(4) . . . . ?
C300 O3 C301 C302 -169(3) . . . . ?
Li1 O3 C301 C302 133(3) . . . . ?
C300 O3 C302 C301 11(3) . . . . ?
Li1 O3 C302 C301 -131(4) . . . . ?
C2 O7 C1 C1 -51(46) . . . 8_545 ?
C1 O7 C2 C5 -20(14) . . . . ?
O7 C2 C5 O10 142(8) . . . . ?
C3 O10 C5 C2 127(8) . . . . ?

_refine_diff_density_rms         0.203


# start Validation Reply Form
_vrf_PLAT084_PcCrCPPh32          
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.27 Report
RESPONSE: Poorly diffracting crystal leading to poor data.
;
_vrf_PLAT220_PcCrCPPh32          
;
PROBLEM: Non-Solvent Resd 2   C   Ueq(max)/Ueq(min) Range        5.3 Ratio 
RESPONSE: ...
;
_vrf_PLAT222_PcCrCPPh32          
;
PROBLEM: Non-Solvent Resd 2   H Uiso(max)/Uiso(min) Range        4.4 Ratio 
RESPONSE: ...
;
_vrf_PLAT241_PcCrCPPh32          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C19 Check 
RESPONSE: 
;
_vrf_PLAT242_PcCrCPPh32          
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C18 Check 
RESPONSE: 
;
_vrf_PLAT244_PcCrCPPh32          
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of         O1 Check 
RESPONSE: Disordered DME molecules
;
_vrf_PLAT250_PcCrCPPh32          
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.9 Note  
RESPONSE: ...
;
_vrf_PLAT331_PcCrCPPh32          
;
PROBLEM: Small Average Phenyl   C-C Dist. C18    -C23           1.37 Ang.  
RESPONSE: ...
;
_vrf_PLAT341_PcCrCPPh32          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00906 Ang.  
RESPONSE: Poor data leading to a poor model.
;
_vrf_PLAT411_PcCrCPPh32          
;
PROBLEM: Short Inter H...H Contact   H60    ..  H77A    .       2.03 Ang.  
RESPONSE: Disordered DME molecules
;
_vrf_PLAT413_PcCrCPPh32          
;
PROBLEM: Short Inter XH3 .. XHn     H40    ..  H78C    ..       2.12 Ang.  
RESPONSE: Disordered DME molecules
;
_vrf_PLAT906_PcCrCPPh32          
;
PROBLEM: Large K value in the Analysis of Variance ......      2.349 Check 
RESPONSE: ...
;
_vrf_PLAT911_PcCrCPPh32          
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600          9 Report
RESPONSE: ...
;
_vrf_PLAT918_PcCrCPPh32          
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc) .          7 Check 
RESPONSE: ...
;
_vrf_PLAT971_PcCrCPPh32          
;
PROBLEM: Check Calcd Residual Density  0.93A From     C76       1.55 eA-3  
RESPONSE: Disordered DME molecules
;
_vrf_PLAT220_LiPcCrCCPh          
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        3.7 Ratio 
RESPONSE: ...
;
_vrf_PLAT241_LiPcCrCCPh          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C55 Check 
RESPONSE: ...
;
_vrf_PLAT243_LiPcCrCCPh          
;
PROBLEM: High   'Solvent' Ueq as Compared to Neighbors of        C59 Check 
RESPONSE: ...
;
_vrf_PLAT360_LiPcCrCCPh          
;
PROBLEM: Short  C(sp3)-C(sp3) Bond   C54    -   C55    ..       1.41 Ang.  
RESPONSE: ...
;
_vrf_PLAT906_LiPcCrCCPh          
;
PROBLEM: Large K value in the Analysis of Variance ......      2.900 Check 
RESPONSE: ...
;
_vrf_PLAT911_LiPcCrCCPh          
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600          6 Report
RESPONSE: ...
;
_vrf_DIFMN02_KPcCrEt             
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*0.75
RESPONSE: Poorly diffracting crystal.
;
_vrf_DIFMN03_KPcCrEt             
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*0.75
RESPONSE: Poorly diffracting crystal.
;
_vrf_PLAT084_KPcCrEt             
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.27 Report
RESPONSE: Poorly diffracting crystal leading to poor data.
;
_vrf_PLAT098_KPcCrEt             
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -2.27 eA-3  
RESPONSE: ...
;
_vrf_PLAT220_KPcCrEt             
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        4.5 Ratio 
RESPONSE: ...
;
_vrf_PLAT222_KPcCrEt             
;
PROBLEM: Non-Solvent Resd 1   H Uiso(max)/Uiso(min) Range        5.0 Ratio 
RESPONSE: ...
;
_vrf_PLAT241_KPcCrEt             
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         K1 Check 
RESPONSE: Atom confirmed to be K.
;
_vrf_PLAT242_KPcCrEt             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N1 Check 
RESPONSE: ...
;
_vrf_PLAT341_KPcCrEt             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00809 Ang.  
RESPONSE: Poor data leading to a poor model.
;
_vrf_PLAT911_KPcCrEt             
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.596         11 Report
RESPONSE: ...
;
_vrf_PLAT918_KPcCrEt             
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc) .          1 Check 
RESPONSE: ...
;
_vrf_PLAT934_KPcCrEt             
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          1 Check 
RESPONSE: ...
;
_vrf_PLAT972_KPcCrEt             
;
PROBLEM: Check Calcd Residual Density  0.58A From      K1      -2.33 eA-3  
RESPONSE: Atom confirmed to be K.
;
_vrf_PLAT975_KPcCrEt             
;
PROBLEM: Check Calcd Residual Density  0.84A From      N5       0.41 eA-3  
RESPONSE: Atom confirmed to be N.
;
_vrf_PLAT977_KPcCrEt             
;
PROBLEM: Check the Negative Difference Density on    H36A      -0.41 eA-3  
RESPONSE: Disordered DME molecules
;
_vrf_PLAT911_PcCrEt              
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600         33 Report
RESPONSE: ...
;
_vrf_PLAT242_PcCrCSiMe3          
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Si1 Check 
RESPONSE: Atom confirmed to be Si.
;
_vrf_PLAT911_PcCrCSiMe3          
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.595        282 Report
RESPONSE: ...
;
_vrf_GOODF01_PcCrMe2             
;
PROBLEM: The least squares goodness of fit parameter lies
RESPONSE: ...
;
_vrf_PLAT084_PcCrMe2             
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.62 Report
RESPONSE: Poorly diffracting crystal leading to poor data.
;
_vrf_PLAT082_PcCrMe2             
;
PROBLEM: High R1 Value ..................................       0.20 Report
RESPONSE: Poorly diffracting crystal leading to poor data.
;
_vrf_PLAT341_PcCrMe2             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02667 Ang.  
RESPONSE: Poorly diffracting crystal.
;
_vrf_PLAT934_PcCrMe2             
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          4 Check 
RESPONSE: Poorly diffracting crystal leading to poor data.
;
_vrf_PLAT087_PcCrMe2             
;
PROBLEM: Unsatisfactory S value (Too High) ..............       2.69 Check 
RESPONSE: ...
;
_vrf_PLAT088_PcCrMe2             
;
PROBLEM: Poor Data / Parameter Ratio ....................       8.39 Note  
RESPONSE: Poorly diffracting crystal.
;
_vrf_PLAT250_PcCrMe2             
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.1 Note  
RESPONSE: ...
;
_vrf_PLAT906_PcCrMe2             
;
PROBLEM: Large K value in the Analysis of Variance ......     21.811 Check 
RESPONSE: ...
;
_vrf_PLAT939_PcCrMe2             
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S .      11.45 Check 
RESPONSE: ...
;
_vrf_PLAT978_PcCrMe2             
;
PROBLEM: Number C-C Bonds with Positive Residual Density.          0 Info  
RESPONSE: Poor data leading to a poor model.
;
_vrf_PLAT082_PcCrPhMeLiI         
;
PROBLEM: High R1 Value ..................................       0.29 Report
RESPONSE: Poorly diffracting crystal leading to poor data.
;
_vrf_PLAT084_PcCrPhMeLiI         
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.63 Report
RESPONSE: Poorly diffracting crystal leading to poor data.
;
_vrf_PLAT201_PcCrPhMeLiI         
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         16 Report
RESPONSE: Poorly diffracting crystal leading to poor data.
;
_vrf_RINTA01_PcCrPhMeLiI         
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Poorly diffracting crystal leading to poor data.
;
_vrf_THETM01_PcCrPhMeLiI         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Poorly diffracting crystal.
;
_vrf_PLAT020_PcCrPhMeLiI         
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.235 Report
RESPONSE: Poorly diffracting crystal leading to poor data.
;
_vrf_PLAT342_PcCrPhMeLiI         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04469 Ang.  
RESPONSE: Poorly diffracting crystal.
;
_vrf_PLAT601_PcCrPhMeLiI         
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        154 Ang3  
RESPONSE: Poorly diffracting crystal leading to poor model of disorder solvent.
;
_vrf_PLAT018_PcCrPhMeLiI         
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. *_full           ! Check
RESPONSE: ...
;
_vrf_PLAT029_PcCrPhMeLiI         
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.963 Note  
RESPONSE: ...
;
_vrf_PLAT077_PcCrPhMeLiI         
;
PROBLEM: Unitcell contains non-integer number of atoms ..     Please Check
RESPONSE: ...
;
_vrf_PLAT094_PcCrPhMeLiI         
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.13 Report
RESPONSE: ...
;
_vrf_PLAT216_PcCrPhMeLiI         
;
PROBLEM: Disordered O2      (An/Solv) ADP max/min Ratio          5.1 Note  
RESPONSE: Disordered free DME solvent molecule.
;
_vrf_PLAT220_PcCrPhMeLiI         
;
PROBLEM: Non-Solvent Resd 2   C   Ueq(max)/Ueq(min) Range        3.3 Ratio 
RESPONSE: ...
;
_vrf_PLAT241_PcCrPhMeLiI         
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         C9 Check 
RESPONSE: ...
;
_vrf_PLAT242_PcCrPhMeLiI         
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C8 Check 
RESPONSE: ...
;
_vrf_PLAT250_PcCrPhMeLiI         
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        3.3 Note  
RESPONSE: ...
;
_vrf_PLAT334_PcCrPhMeLiI         
;
PROBLEM: Small Average Benzene  C-C Dist. C40    -C45           1.36 Ang.  
RESPONSE: ...
;
_vrf_PLAT369_PcCrPhMeLiI         
;
PROBLEM: Long    C(sp2)-C(sp2) Bond  C8     -   C13    ..       1.55 Ang.  
RESPONSE: ...
;
_vrf_PLAT906_PcCrPhMeLiI         
;
PROBLEM: Large K value in the Analysis of Variance ......     79.658 Check 
RESPONSE: ...
;
_vrf_PLAT918_PcCrPhMeLiI         
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc) .          4 Check 
RESPONSE: ...
;
# end Validation Reply Form

####################################################################### 
# 
# 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_PcCrCSiMe3
_database_code_depnum_ccdc_archive 'CCDC 1573731'
_audit_update_record             
;
2017-09-09 deposited with the CCDC.
2017-12-11 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_formula_sum            'C36 H27 Cr N8 Si'
_chemical_formula_moiety         'C36 H27 Cr N8 Si'
_chemical_formula_weight         651.74
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_as_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                   11.3864(2)
_cell_length_b                   25.8865(5)
_cell_length_c                   41.3004(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.6120(10)
_cell_angle_gamma                90
_cell_volume                     12168.6(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4400
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      28.41

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.038

_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
# Non-dispersive F(000): 
_exptl_crystal_F_000             5392
_exptl_absorpt_coefficient_mu    3.801
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_absorpt_correction_T_min  0.6601
_exptl_absorpt_correction_T_max  0.7528

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'φ and ω scans'
_diffrn_ambient_temperature      150(2)
_diffrn_reflns_number            79663
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_theta_min         2.014
_diffrn_reflns_theta_max         66.635
_diffrn_reflns_theta_full        66.635
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       42

#==========================================================================
# 8. REFINEMENT DATA


# The values actually used during refinement 
# The I/u(I) cutoff below was used for refinement as 
# well as the _gt R-factors: 
_reflns_number_total             21244
_reflns_number_gt                13943
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²+5.0529P] where P=(Fo²+2Fc²)/3'


_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .



_refine_ls_number_reflns         21244
_refine_ls_number_parameters     1669
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1439
_refine_ls_wR_factor_gt          0.1234
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000








_refine_diff_density_max         0.303
_refine_diff_density_min         -0.621

#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'


#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

# Replace trailing . with the number of unfound
# hydrogen atoms attaced to relavent atom
# TODO check _oxford_atom_site_special_shape
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 0.35619(5) 0.07838(2) 0.48841(2) 0.03009(15) Uani 1 1 d . . . . .
Cr2 Cr 0.34755(5) 0.70456(2) 0.27053(2) 0.03089(15) Uani 1 1 d . . . . .
Cr3 Cr 0.63952(6) 0.55734(3) 0.26037(2) 0.03810(17) Uani 1 1 d . . . . .
Cr4 Cr 0.10704(5) 0.56657(2) 0.48935(2) 0.03167(15) Uani 1 1 d . . . . .
Si1 Si 0.24666(10) 0.15823(5) 0.54833(3) 0.0410(3) Uani 1 1 d . . . . .
Si2 Si 0.25005(11) 0.78608(5) 0.20799(3) 0.0454(3) Uani 1 1 d . . . . .
Si3 Si 0.77530(11) 0.45310(5) 0.29831(3) 0.0434(3) Uani 1 1 d . . . . .
Si4 Si 0.28806(9) 0.66795(4) 0.46546(3) 0.0368(2) Uani 1 1 d . . . . .
N1 N 0.4541(3) 0.00659(12) 0.55309(7) 0.0338(7) Uani 1 1 d . . . . .
N2 N 0.4943(3) 0.08041(12) 0.51869(7) 0.0299(7) Uani 1 1 d . . . . .
N3 N 0.5974(3) 0.15454(12) 0.49661(7) 0.0334(7) Uani 1 1 d . . . . .
N4 N 0.4326(3) 0.13129(12) 0.46151(7) 0.0299(7) Uani 1 1 d . . . . .
N5 N 0.2962(3) 0.13217(12) 0.41506(7) 0.0301(7) Uani 1 1 d . . . . .
N6 N 0.2438(3) 0.06388(12) 0.45217(7) 0.0302(7) Uani 1 1 d . . . . .
N7 N 0.1351(3) -0.00660(12) 0.47564(7) 0.0325(7) Uani 1 1 d . . . . .
N8 N 0.3061(3) 0.01392(12) 0.50991(7) 0.0302(7) Uani 1 1 d . . . . .
N9 N 0.4479(3) 0.63083(13) 0.20886(7) 0.0349(7) Uani 1 1 d . . . . .
N10 N 0.3021(3) 0.63779(12) 0.25052(7) 0.0318(7) Uani 1 1 d . . . . .
N11 N 0.1345(3) 0.61644(12) 0.28320(7) 0.0328(7) Uani 1 1 d . . . . .
N12 N 0.2369(3) 0.69107(12) 0.30583(7) 0.0323(7) Uani 1 1 d . . . . .
N13 N 0.2874(3) 0.76182(12) 0.34228(7) 0.0326(7) Uani 1 1 d . . . . .
N14 N 0.4183(3) 0.76072(12) 0.29691(7) 0.0303(7) Uani 1 1 d . . . . .
N15 N 0.5785(3) 0.78503(12) 0.26259(7) 0.0334(7) Uani 1 1 d . . . . .
N16 N 0.4840(3) 0.70721(12) 0.24183(7) 0.0321(7) Uani 1 1 d . . . . .
N17 N 0.7532(3) 0.57182(13) 0.22569(8) 0.0408(8) Uani 1 1 d . . . . .
N18 N 0.8444(3) 0.64906(15) 0.24726(10) 0.0520(10) Uani 1 1 d . . . . .
N19 N 0.6739(3) 0.62589(13) 0.27882(9) 0.0434(8) Uani 1 1 d . . . . .
N20 N 0.5265(3) 0.62999(14) 0.31992(8) 0.0449(9) Uani 1 1 d . . . . .
N21 N 0.4983(3) 0.55279(12) 0.28740(8) 0.0361(7) Uani 1 1 d . . . . .
N22 N 0.4109(3) 0.47379(13) 0.26659(8) 0.0391(8) Uani 1 1 d . . . . .
N23 N 0.5763(3) 0.49968(12) 0.23381(8) 0.0347(7) Uani 1 1 d . . . . .
N24 N 0.7085(3) 0.50135(14) 0.18882(8) 0.0398(8) Uani 1 1 d . . . . .
N25 N -0.1251(3) 0.64861(13) 0.48592(8) 0.0372(8) Uani 1 1 d . . . . .
N26 N 0.0488(3) 0.62253(12) 0.51715(7) 0.0318(7) Uani 1 1 d . . . . .
N27 N 0.1974(3) 0.62091(12) 0.56066(8) 0.0351(7) Uani 1 1 d . . . . .
N28 N 0.2296(3) 0.55117(12) 0.52282(7) 0.0323(7) Uani 1 1 d . . . . .
N29 N 0.3149(3) 0.47373(12) 0.49962(8) 0.0372(8) Uani 1 1 d . . . . .
N30 N 0.1385(3) 0.49871(12) 0.46886(7) 0.0340(7) Uani 1 1 d . . . . .
N31 N -0.0144(3) 0.49806(12) 0.42698(8) 0.0357(7) Uani 1 1 d . . . . .
N32 N -0.0413(3) 0.57090(12) 0.46323(7) 0.0326(7) Uani 1 1 d . . . . .
C1 C 0.5172(3) 0.04754(15) 0.54425(8) 0.0314(8) Uani 1 1 d . . . . .
C2 C 0.6248(3) 0.06402(15) 0.56125(8) 0.0307(8) Uani 1 1 d . . . . .
C3 C 0.6854(3) 0.04424(16) 0.58845(9) 0.0355(9) Uani 1 1 d . . . . .
H3 H 0.657377 0.014861 0.599666 0.043 Uiso 1 1 calc R U . . .
C4 C 0.7871(3) 0.06904(16) 0.59833(9) 0.0392(9) Uani 1 1 d . . . . .
H4 H 0.829643 0.056972 0.616956 0.047 Uiso 1 1 calc R U . . .
C5 C 0.8290(4) 0.11183(17) 0.58135(10) 0.0428(10) Uani 1 1 d . . . . .
H5 H 0.900317 0.127715 0.588548 0.051 Uiso 1 1 calc R U . . .
C6 C 0.7699(3) 0.13151(16) 0.55452(9) 0.0371(9) Uani 1 1 d . . . . .
H6 H 0.798913 0.160450 0.543077 0.045 Uiso 1 1 calc R U . . .
C7 C 0.6657(3) 0.10703(15) 0.54495(9) 0.0319(8) Uani 1 1 d . . . . .
C8 C 0.5837(3) 0.11633(15) 0.51789(9) 0.0318(8) Uani 1 1 d . . . . .
C9 C 0.5280(3) 0.16080(15) 0.47066(9) 0.0310(8) Uani 1 1 d . . . . .
C10 C 0.5446(3) 0.20103(15) 0.44674(8) 0.0306(8) Uani 1 1 d . . . . .
C11 C 0.6251(3) 0.24090(15) 0.44459(9) 0.0360(9) Uani 1 1 d . . . . .
H11 H 0.685501 0.245253 0.460711 0.043 Uiso 1 1 calc R U . . .
C12 C 0.6158(3) 0.27425(16) 0.41849(9) 0.0373(9) Uani 1 1 d . . . . .
H12 H 0.669612 0.302106 0.416775 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5282(3) 0.26727(15) 0.39472(9) 0.0373(9) Uani 1 1 d . . . . .
H13 H 0.523283 0.290727 0.377041 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4481(3) 0.22714(15) 0.39607(9) 0.0342(9) Uani 1 1 d . . . . .
H14 H 0.389257 0.222385 0.379571 0.041 Uiso 1 1 calc R U . . .
C15 C 0.4572(3) 0.19405(14) 0.42260(9) 0.0311(8) Uani 1 1 d . . . . .
C16 C 0.3887(3) 0.14965(14) 0.43224(8) 0.0299(8) Uani 1 1 d . . . . .
C17 C 0.2293(3) 0.09280(14) 0.42457(8) 0.0301(8) Uani 1 1 d . . . . .
C18 C 0.1263(3) 0.07515(15) 0.40640(9) 0.0314(8) Uani 1 1 d . . . . .
C19 C 0.0754(3) 0.08909(16) 0.37654(9) 0.0375(9) Uani 1 1 d . . . . .
H19 H 0.107691 0.115799 0.363767 0.045 Uiso 1 1 calc R U . . .
C20 C -0.0236(4) 0.06249(16) 0.36637(10) 0.0413(10) Uani 1 1 d . . . . .
H20 H -0.058556 0.070461 0.345819 0.050 Uiso 1 1 calc R U . . .
C21 C -0.0740(4) 0.02444(16) 0.38512(10) 0.0405(10) Uani 1 1 d . . . . .
H21 H -0.143650 0.007742 0.377425 0.049 Uiso 1 1 calc R U . . .
C22 C -0.0247(3) 0.01036(16) 0.41481(9) 0.0381(9) Uani 1 1 d . . . . .
H22 H -0.058671 -0.015712 0.427737 0.046 Uiso 1 1 calc R U . . .
C23 C 0.0767(3) 0.03610(15) 0.42479(9) 0.0319(8) Uani 1 1 d . . . . .
C24 C 0.1526(3) 0.02920(15) 0.45345(8) 0.0312(8) Uani 1 1 d . . . . .
C25 C 0.2074(3) -0.01460(15) 0.50109(9) 0.0317(8) Uani 1 1 d . . . . .
C26 C 0.1945(3) -0.05729(15) 0.52326(9) 0.0343(9) Uani 1 1 d . . . . .
C27 C 0.1124(4) -0.09671(16) 0.52412(10) 0.0400(10) Uani 1 1 d . . . . .
H27 H 0.050412 -0.099390 0.508313 0.048 Uiso 1 1 calc R U . . .
C28 C 0.1251(4) -0.13213(17) 0.54925(10) 0.0442(10) Uani 1 1 d . . . . .
H28 H 0.070627 -0.159800 0.550661 0.053 Uiso 1 1 calc R U . . .
C29 C 0.2158(4) -0.12797(17) 0.57240(10) 0.0459(11) Uani 1 1 d . . . . .
H29 H 0.220743 -0.152520 0.589483 0.055 Uiso 1 1 calc R U . . .
C30 C 0.2989(4) -0.08913(15) 0.57124(10) 0.0394(9) Uani 1 1 d . . . . .
H30 H 0.361702 -0.087012 0.586815 0.047 Uiso 1 1 calc R U . . .
C31 C 0.2866(3) -0.05329(15) 0.54628(9) 0.0340(9) Uani 1 1 d . . . . .
C32 C 0.3560(3) -0.00859(15) 0.53712(9) 0.0335(8) Uani 1 1 d . . . . .
C33 C 0.2347(4) 0.12771(17) 0.50772(10) 0.0415(10) Uani 1 1 d . . . . .
H33A H 0.225273 0.156453 0.492052 0.050 Uiso 1 1 calc R U . . .
H33B H 0.159241 0.108698 0.507152 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3812(5) 0.1978(2) 0.55464(14) 0.0756(17) Uani 1 1 d . . . . .
H34A H 0.390773 0.220724 0.536006 0.113 Uiso 1 1 calc R U . . .
H34B H 0.449724 0.175056 0.556913 0.113 Uiso 1 1 calc R U . . .
H34C H 0.374211 0.218579 0.574333 0.113 Uiso 1 1 calc R U . . .
C35 C 0.2358(5) 0.1080(2) 0.58029(11) 0.0610(13) Uani 1 1 d . . . . .
H35A H 0.298691 0.082564 0.577838 0.091 Uiso 1 1 calc R U . . .
H35B H 0.159415 0.090720 0.578206 0.091 Uiso 1 1 calc R U . . .
H35C H 0.243668 0.124258 0.601672 0.091 Uiso 1 1 calc R U . . .
C36 C 0.1164(5) 0.2015(2) 0.55270(13) 0.0689(15) Uani 1 1 d . . . . .
H36A H 0.044898 0.182990 0.545879 0.103 Uiso 1 1 calc R U . . .
H36B H 0.125573 0.232234 0.539125 0.103 Uiso 1 1 calc R U . . .
H36C H 0.110656 0.212035 0.575400 0.103 Uiso 1 1 calc R U . . .
C37 C 0.3538(3) 0.61427(16) 0.22442(9) 0.0345(9) Uani 1 1 d . . . . .
C38 C 0.2875(3) 0.56774(15) 0.21595(9) 0.0349(9) Uani 1 1 d . . . . .
C39 C 0.2990(4) 0.53093(16) 0.19150(9) 0.0394(9) Uani 1 1 d . . . . .
H39 H 0.361231 0.532717 0.176690 0.047 Uiso 1 1 calc R U . . .
C40 C 0.2164(4) 0.49179(17) 0.18966(10) 0.0443(10) Uani 1 1 d . . . . .
H40 H 0.221590 0.466574 0.173050 0.053 Uiso 1 1 calc R U . . .
C41 C 0.1264(4) 0.48839(17) 0.21135(11) 0.0472(11) Uani 1 1 d . . . . .
H41 H 0.071628 0.460795 0.209426 0.057 Uiso 1 1 calc R U . . .
C42 C 0.1145(4) 0.52462(16) 0.23594(10) 0.0417(10) Uani 1 1 d . . . . .
H42 H 0.053470 0.522139 0.251072 0.050 Uiso 1 1 calc R U . . .
C43 C 0.1960(3) 0.56458(15) 0.23737(9) 0.0337(8) Uani 1 1 d . . . . .
C44 C 0.2075(3) 0.60827(15) 0.25893(9) 0.0328(8) Uani 1 1 d . . . . .
C45 C 0.1497(3) 0.65469(15) 0.30474(9) 0.0324(8) Uani 1 1 d . . . . .
C46 C 0.0744(3) 0.66155(15) 0.33227(9) 0.0332(8) Uani 1 1 d . . . . .
C47 C -0.0248(3) 0.63527(16) 0.34199(10) 0.0372(9) Uani 1 1 d . . . . .
H47 H -0.056558 0.607141 0.329845 0.045 Uiso 1 1 calc R U . . .
C48 C -0.0754(4) 0.65204(17) 0.37029(10) 0.0426(10) Uani 1 1 d . . . . .
H48 H -0.144538 0.635589 0.377451 0.051 Uiso 1 1 calc R U . . .
C49 C -0.0268(4) 0.69252(17) 0.38843(10) 0.0444(10) Uani 1 1 d . . . . .
H49 H -0.062907 0.702263 0.407970 0.053 Uiso 1 1 calc R U . . .
C50 C 0.0718(3) 0.71896(16) 0.37903(9) 0.0390(9) Uani 1 1 d . . . . .
H50 H 0.104379 0.746452 0.391594 0.047 Uiso 1 1 calc R U . . .
C51 C 0.1216(3) 0.70310(15) 0.34991(9) 0.0325(8) Uani 1 1 d . . . . .
C52 C 0.2228(3) 0.72113(15) 0.33278(9) 0.0320(8) Uani 1 1 d . . . . .
C53 C 0.3768(3) 0.77983(15) 0.32552(9) 0.0320(8) Uani 1 1 d . . . . .
C54 C 0.4444(3) 0.82508(15) 0.33521(9) 0.0339(9) Uani 1 1 d . . . . .
C55 C 0.4384(4) 0.85784(17) 0.36144(10) 0.0419(10) Uani 1 1 d . . . . .
H55 H 0.381653 0.852897 0.377584 0.050 Uiso 1 1 calc R U . . .
C56 C 0.5176(4) 0.89798(17) 0.36337(11) 0.0496(11) Uani 1 1 d . . . . .
H56 H 0.514194 0.921515 0.380966 0.060 Uiso 1 1 calc R U . . .
C57 C 0.6031(4) 0.90499(17) 0.34002(10) 0.0447(10) Uani 1 1 d . . . . .
H57 H 0.656789 0.932967 0.342112 0.054 Uiso 1 1 calc R U . . .
C58 C 0.6104(3) 0.87183(16) 0.31407(10) 0.0392(9) Uani 1 1 d . . . . .
H58 H 0.669111 0.876074 0.298395 0.047 Uiso 1 1 calc R U . . .
C59 C 0.5293(3) 0.83212(15) 0.31159(9) 0.0324(8) Uani 1 1 d . . . . .
C60 C 0.5109(3) 0.79084(15) 0.28809(9) 0.0326(8) Uani 1 1 d . . . . .
C61 C 0.5664(3) 0.74592(16) 0.24200(9) 0.0341(9) Uani 1 1 d . . . . .
C62 C 0.6426(3) 0.73863(16) 0.21482(9) 0.0350(9) Uani 1 1 d . . . . .
C63 C 0.7359(4) 0.76782(18) 0.20406(10) 0.0453(11) Uani 1 1 d . . . . .
H63 H 0.761402 0.798147 0.215140 0.054 Uiso 1 1 calc R U . . .
C64 C 0.7905(4) 0.7508(2) 0.17637(10) 0.0529(12) Uani 1 1 d . . . . .
H64 H 0.854480 0.769882 0.168234 0.064 Uiso 1 1 calc R U . . .
C65 C 0.7535(4) 0.70646(19) 0.16043(10) 0.0495(11) Uani 1 1 d . . . . .
H65 H 0.792563 0.696031 0.141492 0.059 Uiso 1 1 calc R U . . .
C66 C 0.6616(4) 0.67693(17) 0.17115(9) 0.0422(10) Uani 1 1 d . . . . .
H66 H 0.637303 0.646420 0.160082 0.051 Uiso 1 1 calc R U . . .
C67 C 0.6057(3) 0.69372(16) 0.19897(9) 0.0352(9) Uani 1 1 d . . . . .
C68 C 0.5068(3) 0.67396(15) 0.21670(9) 0.0330(8) Uani 1 1 d . . . . .
C69 C 0.2250(3) 0.74996(16) 0.24619(9) 0.0387(9) Uani 1 1 d . . . . .
H69A H 0.156442 0.727336 0.241635 0.046 Uiso 1 1 calc R U . . .
H69B H 0.199150 0.775962 0.262052 0.046 Uiso 1 1 calc R U . . .
C70 C 0.3568(5) 0.8401(2) 0.21298(13) 0.0650(14) Uani 1 1 d . . . . .
H70A H 0.436046 0.825976 0.216536 0.097 Uiso 1 1 calc R U . . .
H70B H 0.335859 0.861176 0.231645 0.097 Uiso 1 1 calc R U . . .
H70C H 0.354868 0.861452 0.193400 0.097 Uiso 1 1 calc R U . . .
C71 C 0.2988(5) 0.7422(2) 0.17499(11) 0.0665(15) Uani 1 1 d . . . . .
H71A H 0.254346 0.709827 0.175708 0.100 Uiso 1 1 calc R U . . .
H71B H 0.382810 0.734868 0.178020 0.100 Uiso 1 1 calc R U . . .
H71C H 0.284737 0.758939 0.153950 0.100 Uiso 1 1 calc R U . . .
C72 C 0.1059(5) 0.8153(2) 0.19439(13) 0.0694(15) Uani 1 1 d . . . . .
H72A H 0.078231 0.838717 0.211189 0.104 Uiso 1 1 calc R U . . .
H72B H 0.048014 0.787802 0.190614 0.104 Uiso 1 1 calc R U . . .
H72C H 0.116377 0.834643 0.174277 0.104 Uiso 1 1 calc R U . . .
C73 C 0.7700(3) 0.54225(16) 0.19855(10) 0.0394(9) Uani 1 1 d . . . . .
C74 C 0.8677(4) 0.56328(18) 0.18064(11) 0.0468(11) Uani 1 1 d . . . . .
C75 C 0.9190(4) 0.5483(2) 0.15194(12) 0.0537(12) Uani 1 1 d . . . . .
H75 H 0.889282 0.519953 0.139565 0.064 Uiso 1 1 calc R U . . .
C76 C 1.0157(4) 0.5766(2) 0.14216(13) 0.0617(14) Uani 1 1 d . . . . .
H76 H 1.053570 0.567258 0.122805 0.074 Uiso 1 1 calc R U . . .
C77 C 1.0576(4) 0.6181(2) 0.16018(14) 0.0650(15) Uani 1 1 d . . . . .
H77 H 1.124378 0.636189 0.152869 0.078 Uiso 1 1 calc R U . . .
C78 C 1.0067(4) 0.6342(2) 0.18810(13) 0.0567(13) Uani 1 1 d . . . . .
H78 H 1.035385 0.663218 0.199947 0.068 Uiso 1 1 calc R U . . .
C79 C 0.9096(4) 0.60523(18) 0.19833(12) 0.0492(11) Uani 1 1 d . . . . .
C80 C 0.8346(4) 0.61114(17) 0.22605(11) 0.0465(11) Uani 1 1 d . . . . .
C81 C 0.7701(4) 0.65640(17) 0.27132(12) 0.0488(11) Uani 1 1 d . . . . .
C82 C 0.7774(4) 0.69872(18) 0.29407(13) 0.0595(14) Uani 1 1 d . . . . .
C83 C 0.8557(5) 0.73970(19) 0.29751(16) 0.0739(17) Uani 1 1 d . . . . .
H83 H 0.918064 0.744448 0.282982 0.089 Uiso 1 1 calc R U . . .
C84 C 0.8390(6) 0.7729(2) 0.3228(2) 0.092(2) Uani 1 1 d . . . . .
H84 H 0.890998 0.801410 0.325465 0.111 Uiso 1 1 calc R U . . .
C85 C 0.7504(6) 0.7671(2) 0.34454(17) 0.082(2) Uani 1 1 d . . . . .
H85 H 0.744506 0.790788 0.361973 0.099 Uiso 1 1 calc R U . . .
C86 C 0.6681(5) 0.72634(19) 0.34132(14) 0.0680(16) Uani 1 1 d . . . . .
H86 H 0.605495 0.722006 0.355815 0.082 Uiso 1 1 calc R U . . .
C87 C 0.6853(4) 0.69305(17) 0.31541(12) 0.0547(13) Uani 1 1 d . . . . .
C88 C 0.6212(4) 0.64712(16) 0.30503(11) 0.0438(10) Uani 1 1 d . . . . .
C89 C 0.4709(3) 0.58637(16) 0.31172(10) 0.0395(10) Uani 1 1 d . . . . .
C90 C 0.3692(4) 0.56717(17) 0.32843(9) 0.0400(10) Uani 1 1 d . . . . .
C91 C 0.3083(4) 0.58651(19) 0.35437(10) 0.0493(11) Uani 1 1 d . . . . .
H91 H 0.330666 0.618019 0.364601 0.059 Uiso 1 1 calc R U . . .
C92 C 0.2140(4) 0.5581(2) 0.36470(10) 0.0570(14) Uani 1 1 d . . . . .
H92 H 0.170336 0.570527 0.382362 0.068 Uiso 1 1 calc R U . . .
C93 C 0.1812(4) 0.5121(2) 0.35008(11) 0.0551(12) Uani 1 1 d . . . . .
H93 H 0.116477 0.493412 0.358115 0.066 Uiso 1 1 calc R U . . .
C94 C 0.2414(4) 0.49256(18) 0.32369(11) 0.0478(11) Uani 1 1 d . . . . .
H94 H 0.218327 0.461287 0.313299 0.057 Uiso 1 1 calc R U . . .
C95 C 0.3361(3) 0.52096(17) 0.31349(10) 0.0408(10) Uani 1 1 d . . . . .
C96 C 0.4180(4) 0.51284(16) 0.28746(10) 0.0394(9) Uani 1 1 d . . . . .
C97 C 0.4811(3) 0.46887(16) 0.24175(10) 0.0392(9) Uani 1 1 d . . . . .
C98 C 0.4646(3) 0.42990(16) 0.21683(10) 0.0385(9) Uani 1 1 d . . . . .
C99 C 0.3811(4) 0.39125(17) 0.21300(12) 0.0517(11) Uani 1 1 d . . . . .
H99 H 0.324790 0.384955 0.229071 0.062 Uiso 1 1 calc R U . . .
C100 C 0.3828(4) 0.36218(19) 0.18491(13) 0.0590(13) Uani 1 1 d . . . . .
H100 H 0.326663 0.335413 0.181549 0.071 Uiso 1 1 calc R U . . .
C101 C 0.4651(5) 0.37164(19) 0.16165(12) 0.0585(14) Uani 1 1 d . . . . .
H101 H 0.463497 0.351315 0.142494 0.070 Uiso 1 1 calc R U . . .
C102 C 0.5506(4) 0.41001(17) 0.16535(11) 0.0500(11) Uani 1 1 d . . . . .
H102 H 0.607264 0.416010 0.149326 0.060 Uiso 1 1 calc R U . . .
C103 C 0.5486(4) 0.43900(16) 0.19365(10) 0.0391(9) Uani 1 1 d . . . . .
C104 C 0.6191(3) 0.48254(16) 0.20508(9) 0.0375(9) Uani 1 1 d . . . . .
C105 C 0.7573(4) 0.52340(17) 0.29302(10) 0.0468(11) Uani 1 1 d . . . . .
H10A H 0.835820 0.537040 0.287831 0.056 Uiso 1 1 calc R U . . .
H10B H 0.738703 0.537368 0.314595 0.056 Uiso 1 1 calc R U . . .
C106 C 0.8090(6) 0.4210(2) 0.25968(12) 0.0751(17) Uani 1 1 d . . . . .
H10C H 0.849452 0.388230 0.264174 0.113 Uiso 1 1 calc R U . . .
H10D H 0.859610 0.443415 0.247014 0.113 Uiso 1 1 calc R U . . .
H10E H 0.735736 0.414244 0.247371 0.113 Uiso 1 1 calc R U . . .
C107 C 0.6426(5) 0.4235(2) 0.31610(14) 0.0732(16) Uani 1 1 d . . . . .
H10F H 0.616741 0.444818 0.334172 0.110 Uiso 1 1 calc R U . . .
H10G H 0.661737 0.388718 0.323972 0.110 Uiso 1 1 calc R U . . .
H10H H 0.579520 0.421436 0.299511 0.110 Uiso 1 1 calc R U . . .
C108 C 0.9021(5) 0.4396(2) 0.32674(13) 0.0760(17) Uani 1 1 d . . . . .
H10I H 0.891131 0.458151 0.347120 0.114 Uiso 1 1 calc R U . . .
H10J H 0.975037 0.451197 0.316985 0.114 Uiso 1 1 calc R U . . .
H10K H 0.906701 0.402424 0.331023 0.114 Uiso 1 1 calc R U . . .
C109 C -0.0469(3) 0.65359(15) 0.51053(9) 0.0345(9) Uani 1 1 d . . . . .
C110 C -0.0547(3) 0.69301(15) 0.53522(10) 0.0373(9) Uani 1 1 d . . . . .
C111 C -0.1338(4) 0.73344(16) 0.53993(11) 0.0470(11) Uani 1 1 d . . . . .
H111 H -0.196706 0.739916 0.524866 0.056 Uiso 1 1 calc R U . . .
C112 C -0.1174(4) 0.76355(17) 0.56721(12) 0.0515(12) Uani 1 1 d . . . . .
H112 H -0.170379 0.791118 0.570964 0.062 Uiso 1 1 calc R U . . .
C113 C -0.0253(4) 0.75473(17) 0.58942(11) 0.0505(12) Uani 1 1 d . . . . .
H113 H -0.017067 0.776279 0.607962 0.061 Uiso 1 1 calc R U . . .
C114 C 0.0547(4) 0.71500(17) 0.58500(11) 0.0443(10) Uani 1 1 d . . . . .
H114 H 0.117661 0.708943 0.600108 0.053 Uiso 1 1 calc R U . . .
C115 C 0.0387(3) 0.68432(15) 0.55734(10) 0.0379(9) Uani 1 1 d . . . . .
C116 C 0.1018(3) 0.63982(15) 0.54549(9) 0.0341(9) Uani 1 1 d . . . . .
C117 C 0.2555(3) 0.57991(15) 0.55022(9) 0.0346(9) Uani 1 1 d . . . . .
C118 C 0.3601(3) 0.55922(15) 0.56652(9) 0.0354(9) Uani 1 1 d . . . . .
C119 C 0.4214(4) 0.57304(17) 0.59461(10) 0.0432(10) Uani 1 1 d . . . . .
H119 H 0.396617 0.601333 0.607369 0.052 Uiso 1 1 calc R U . . .
C120 C 0.5200(4) 0.54452(19) 0.60364(11) 0.0507(12) Uani 1 1 d . . . . .
H120 H 0.563490 0.553425 0.622801 0.061 Uiso 1 1 calc R U . . .
C121 C 0.5562(4) 0.50295(19) 0.58494(11) 0.0491(11) Uani 1 1 d . . . . .
H121 H 0.624555 0.484251 0.591515 0.059 Uiso 1 1 calc R U . . .
C122 C 0.4949(4) 0.48822(17) 0.55703(10) 0.0427(10) Uani 1 1 d . . . . .
H122 H 0.519410 0.459624 0.544477 0.051 Uiso 1 1 calc R U . . .
C123 C 0.3957(3) 0.51711(16) 0.54808(9) 0.0372(9) Uani 1 1 d . . . . .
C124 C 0.3118(3) 0.51162(15) 0.52106(9) 0.0328(8) Uani 1 1 d . . . . .
C125 C 0.2352(3) 0.46763(15) 0.47569(9) 0.0343(9) Uani 1 1 d . . . . .
C126 C 0.2388(3) 0.42611(15) 0.45214(10) 0.0382(9) Uani 1 1 d . . . . .
C127 C 0.3172(4) 0.38586(16) 0.44823(11) 0.0466(11) Uani 1 1 d . . . . .
H127 H 0.381476 0.380606 0.463042 0.056 Uiso 1 1 calc R U . . .
C128 C 0.2984(4) 0.35379(18) 0.42203(12) 0.0550(12) Uani 1 1 d . . . . .
H128 H 0.350047 0.325525 0.418895 0.066 Uiso 1 1 calc R U . . .
C129 C 0.2056(4) 0.36179(17) 0.40005(12) 0.0524(12) Uani 1 1 d . . . . .
H129 H 0.196756 0.339397 0.381921 0.063 Uiso 1 1 calc R U . . .
C130 C 0.1254(4) 0.40157(16) 0.40383(11) 0.0447(10) Uani 1 1 d . . . . .
H130 H 0.061015 0.406449 0.389008 0.054 Uiso 1 1 calc R U . . .
C131 C 0.1438(4) 0.43400(15) 0.43042(10) 0.0376(9) Uani 1 1 d . . . . .
C132 C 0.0821(3) 0.47928(15) 0.44156(9) 0.0352(9) Uani 1 1 d . . . . .
C133 C -0.0714(3) 0.53934(15) 0.43722(9) 0.0337(9) Uani 1 1 d . . . . .
C134 C -0.1769(3) 0.55883(16) 0.42153(9) 0.0345(9) Uani 1 1 d . . . . .
C135 C -0.2411(3) 0.54156(18) 0.39435(10) 0.0415(10) Uani 1 1 d . . . . .
H135 H -0.219215 0.511018 0.383289 0.050 Uiso 1 1 calc R U . . .
C136 C -0.3368(3) 0.56996(18) 0.38409(10) 0.0468(11) Uani 1 1 d . . . . .
H136 H -0.381658 0.559202 0.365561 0.056 Uiso 1 1 calc R U . . .
C137 C -0.3686(3) 0.61455(19) 0.40067(10) 0.0475(11) Uani 1 1 d . . . . .
H137 H -0.434271 0.633889 0.392779 0.057 Uiso 1 1 calc R U . . .
C138 C -0.3083(3) 0.63168(17) 0.42812(10) 0.0430(10) Uani 1 1 d . . . . .
H138 H -0.332727 0.661429 0.439601 0.052 Uiso 1 1 calc R U . . .
C139 C -0.2094(3) 0.60302(16) 0.43821(9) 0.0363(9) Uani 1 1 d . . . . .
C140 C -0.1230(3) 0.60978(15) 0.46443(9) 0.0333(9) Uani 1 1 d . . . . .
C141 C 0.2059(4) 0.60727(16) 0.45671(9) 0.0385(9) Uani 1 1 d . . . . .
H14A H 0.264449 0.582479 0.448618 0.046 Uiso 1 1 calc R U . . .
H14B H 0.152103 0.615146 0.438125 0.046 Uiso 1 1 calc R U . . .
C142 C 0.1913(4) 0.72157(16) 0.47832(11) 0.0454(10) Uani 1 1 d . . . . .
H14C H 0.236917 0.753628 0.479850 0.068 Uiso 1 1 calc R U . . .
H14D H 0.159334 0.713467 0.499513 0.068 Uiso 1 1 calc R U . . .
H14E H 0.126650 0.725895 0.462386 0.068 Uiso 1 1 calc R U . . .
C143 C 0.4095(4) 0.65672(18) 0.49613(11) 0.0477(11) Uani 1 1 d . . . . .
H14F H 0.375906 0.648879 0.517165 0.071 Uiso 1 1 calc R U . . .
H14G H 0.458275 0.687813 0.498039 0.071 Uiso 1 1 calc R U . . .
H14H H 0.457763 0.627599 0.489258 0.071 Uiso 1 1 calc R U . . .
C144 C 0.3576(4) 0.68952(19) 0.42731(10) 0.0513(11) Uani 1 1 d . . . . .
H14I H 0.400011 0.721959 0.431278 0.077 Uiso 1 1 calc R U . . .
H14J H 0.296626 0.694890 0.410431 0.077 Uiso 1 1 calc R U . . .
H14K H 0.412729 0.663026 0.420208 0.077 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N6 1.978(3) . ?
Cr1 N4 1.980(3) . ?
Cr1 N8 1.982(3) . ?
Cr1 N2 1.982(3) . ?
Cr1 C33 2.060(4) . ?
Cr2 N14 1.975(3) . ?
Cr2 N10 1.978(3) . ?
Cr2 N16 1.982(3) . ?
Cr2 N12 1.984(3) . ?
Cr2 C69 2.064(4) . ?
Cr3 N19 1.966(4) . ?
Cr3 N23 1.976(3) . ?
Cr3 N21 1.987(3) . ?
Cr3 N17 1.993(3) . ?
Cr3 C105 2.071(4) . ?
Cr4 N26 1.975(3) . ?
Cr4 N28 1.977(3) . ?
Cr4 N32 1.981(3) . ?
Cr4 N30 1.987(3) . ?
Cr4 C141 2.069(4) . ?
Si1 C33 1.855(4) . ?
Si1 C34 1.856(5) . ?
Si1 C35 1.859(5) . ?
Si1 C36 1.871(5) . ?
Si2 C70 1.860(5) . ?
Si2 C69 1.863(4) . ?
Si2 C71 1.870(5) . ?
Si2 C72 1.878(5) . ?
Si3 C105 1.844(5) . ?
Si3 C106 1.849(5) . ?
Si3 C107 1.863(5) . ?
Si3 C108 1.868(5) . ?
Si4 C141 1.858(4) . ?
Si4 C142 1.859(4) . ?
Si4 C144 1.869(4) . ?
Si4 C143 1.871(4) . ?
N1 C1 1.337(5) . ?
N1 C32 1.340(5) . ?
N2 C1 1.375(5) . ?
N2 C8 1.380(5) . ?
N3 C9 1.324(5) . ?
N3 C8 1.335(5) . ?
N4 C9 1.372(5) . ?
N4 C16 1.379(5) . ?
N5 C16 1.332(5) . ?
N5 C17 1.338(5) . ?
N6 C17 1.370(5) . ?
N6 C24 1.375(5) . ?
N7 C24 1.322(5) . ?
N7 C25 1.333(5) . ?
N8 C32 1.375(5) . ?
N8 C25 1.385(5) . ?
N9 C37 1.335(5) . ?
N9 C68 1.337(5) . ?
N10 C44 1.374(5) . ?
N10 C37 1.384(5) . ?
N11 C44 1.337(5) . ?
N11 C45 1.339(5) . ?
N12 C45 1.369(5) . ?
N12 C52 1.371(5) . ?
N13 C53 1.331(5) . ?
N13 C52 1.338(5) . ?
N14 C60 1.369(5) . ?
N14 C53 1.377(5) . ?
N15 C61 1.327(5) . ?
N15 C60 1.330(5) . ?
N16 C61 1.372(5) . ?
N16 C68 1.378(5) . ?
N17 C73 1.375(5) . ?
N17 C80 1.377(5) . ?
N18 C80 1.318(6) . ?
N18 C81 1.337(6) . ?
N19 C88 1.367(6) . ?
N19 C81 1.392(6) . ?
N20 C88 1.333(6) . ?
N20 C89 1.333(5) . ?
N21 C89 1.371(5) . ?
N21 C96 1.380(5) . ?
N22 C97 1.324(5) . ?
N22 C96 1.330(5) . ?
N23 C104 1.369(5) . ?
N23 C97 1.392(5) . ?
N24 C73 1.325(5) . ?
N24 C104 1.327(5) . ?
N25 C109 1.338(5) . ?
N25 C140 1.342(5) . ?
N26 C109 1.376(5) . ?
N26 C116 1.376(5) . ?
N27 C117 1.329(5) . ?
N27 C116 1.334(5) . ?
N28 C117 1.379(5) . ?
N28 C124 1.390(5) . ?
N29 C124 1.322(5) . ?
N29 C125 1.332(5) . ?
N30 C132 1.377(5) . ?
N30 C125 1.386(5) . ?
N31 C133 1.325(5) . ?
N31 C132 1.330(5) . ?
N32 C140 1.373(5) . ?
N32 C133 1.385(5) . ?
C1 C2 1.459(5) . ?
C2 C7 1.388(5) . ?
C2 C3 1.399(5) . ?
C3 C4 1.377(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.455(5) . ?
C9 C10 1.452(5) . ?
C10 C11 1.385(5) . ?
C10 C15 1.400(5) . ?
C11 C12 1.383(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.451(5) . ?
C17 C18 1.449(5) . ?
C18 C23 1.393(5) . ?
C18 C19 1.395(5) . ?
C19 C20 1.376(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.457(5) . ?
C25 C26 1.445(5) . ?
C26 C27 1.386(6) . ?
C26 C31 1.399(5) . ?
C27 C28 1.389(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.457(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.459(6) . ?
C38 C43 1.388(5) . ?
C38 C39 1.397(5) . ?
C39 C40 1.383(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.390(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.443(5) . ?
C45 C46 1.454(5) . ?
C46 C47 1.388(5) . ?
C46 C51 1.398(5) . ?
C47 C48 1.387(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.393(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.380(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.405(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.447(5) . ?
C53 C54 1.452(5) . ?
C54 C55 1.379(5) . ?
C54 C59 1.404(5) . ?
C55 C56 1.377(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.402(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.377(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.384(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.455(5) . ?
C61 C62 1.450(5) . ?
C62 C63 1.387(6) . ?
C62 C67 1.393(5) . ?
C63 C64 1.389(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.378(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.399(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.454(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.459(6) . ?
C74 C79 1.386(7) . ?
C74 C75 1.392(7) . ?
C75 C76 1.392(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.384(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.370(7) . ?
C77 H77 0.9500 . ?
C78 C79 1.410(6) . ?
C78 H78 0.9500 . ?
C79 C80 1.455(7) . ?
C81 C82 1.444(7) . ?
C82 C83 1.391(7) . ?
C82 C87 1.396(8) . ?
C83 C84 1.371(9) . ?
C83 H83 0.9500 . ?
C84 C85 1.377(10) . ?
C84 H84 0.9500 . ?
C85 C86 1.415(8) . ?
C85 H85 0.9500 . ?
C86 C87 1.392(7) . ?
C86 H86 0.9500 . ?
C87 C88 1.453(6) . ?
C89 C90 1.453(6) . ?
C90 C91 1.386(6) . ?
C90 C95 1.393(6) . ?
C91 C92 1.379(7) . ?
C91 H91 0.9500 . ?
C92 C93 1.381(7) . ?
C92 H92 0.9500 . ?
C93 C94 1.399(6) . ?
C93 H93 0.9500 . ?
C94 C95 1.380(6) . ?
C94 H94 0.9500 . ?
C95 C96 1.458(6) . ?
C97 C98 1.450(6) . ?
C98 C99 1.386(6) . ?
C98 C103 1.392(6) . ?
C99 C100 1.383(7) . ?
C99 H99 0.9500 . ?
C100 C101 1.383(7) . ?
C100 H100 0.9500 . ?
C101 C102 1.396(7) . ?
C101 H101 0.9500 . ?
C102 C103 1.389(6) . ?
C102 H102 0.9500 . ?
C103 C104 1.455(6) . ?
C105 H10A 0.9900 . ?
C105 H10B 0.9900 . ?
C106 H10C 0.9800 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C109 C110 1.447(6) . ?
C110 C111 1.398(6) . ?
C110 C115 1.400(6) . ?
C111 C112 1.379(6) . ?
C111 H111 0.9500 . ?
C112 C113 1.392(7) . ?
C112 H112 0.9500 . ?
C113 C114 1.390(6) . ?
C113 H113 0.9500 . ?
C114 C115 1.399(6) . ?
C114 H114 0.9500 . ?
C115 C116 1.450(5) . ?
C117 C118 1.453(5) . ?
C118 C119 1.384(6) . ?
C118 C123 1.397(6) . ?
C119 C120 1.386(6) . ?
C119 H119 0.9500 . ?
C120 C121 1.394(7) . ?
C120 H120 0.9500 . ?
C121 C122 1.384(6) . ?
C121 H121 0.9500 . ?
C122 C123 1.396(6) . ?
C122 H122 0.9500 . ?
C123 C124 1.456(5) . ?
C125 C126 1.451(6) . ?
C126 C127 1.385(6) . ?
C126 C131 1.400(6) . ?
C127 C128 1.376(6) . ?
C127 H127 0.9500 . ?
C128 C129 1.389(7) . ?
C128 H128 0.9500 . ?
C129 C130 1.388(6) . ?
C129 H129 0.9500 . ?
C130 C131 1.394(6) . ?
C130 H130 0.9500 . ?
C131 C132 1.449(5) . ?
C133 C134 1.441(5) . ?
C134 C139 1.391(6) . ?
C134 C135 1.396(6) . ?
C135 C136 1.371(6) . ?
C135 H135 0.9500 . ?
C136 C137 1.395(6) . ?
C136 H136 0.9500 . ?
C137 C138 1.382(6) . ?
C137 H137 0.9500 . ?
C138 C139 1.402(5) . ?
C138 H138 0.9500 . ?
C139 C140 1.452(5) . ?
C141 H14A 0.9900 . ?
C141 H14B 0.9900 . ?
C142 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C143 H14F 0.9800 . ?
C143 H14G 0.9800 . ?
C143 H14H 0.9800 . ?
C144 H14I 0.9800 . ?
C144 H14J 0.9800 . ?
C144 H14K 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Cr1 N4 89.53(12) . . ?
N6 Cr1 N8 89.48(12) . . ?
N4 Cr1 N8 166.02(12) . . ?
N6 Cr1 N2 165.36(12) . . ?
N4 Cr1 N2 89.00(12) . . ?
N8 Cr1 N2 88.44(12) . . ?
N6 Cr1 C33 89.05(15) . . ?
N4 Cr1 C33 95.66(15) . . ?
N8 Cr1 C33 98.27(15) . . ?
N2 Cr1 C33 105.59(15) . . ?
N14 Cr2 N10 166.25(13) . . ?
N14 Cr2 N16 89.42(13) . . ?
N10 Cr2 N16 88.88(13) . . ?
N14 Cr2 N12 88.97(12) . . ?
N10 Cr2 N12 89.38(13) . . ?
N16 Cr2 N12 165.96(13) . . ?
N14 Cr2 C69 96.28(15) . . ?
N10 Cr2 C69 97.40(15) . . ?
N16 Cr2 C69 102.68(14) . . ?
N12 Cr2 C69 91.36(14) . . ?
N19 Cr3 N23 164.18(14) . . ?
N19 Cr3 N21 89.48(15) . . ?
N23 Cr3 N21 88.79(13) . . ?
N19 Cr3 N17 89.01(15) . . ?
N23 Cr3 N17 88.69(14) . . ?
N21 Cr3 N17 165.31(14) . . ?
N19 Cr3 C105 90.72(16) . . ?
N23 Cr3 C105 105.10(15) . . ?
N21 Cr3 C105 97.40(16) . . ?
N17 Cr3 C105 97.23(16) . . ?
N26 Cr4 N28 89.04(13) . . ?
N26 Cr4 N32 88.85(13) . . ?
N28 Cr4 N32 165.04(13) . . ?
N26 Cr4 N30 164.54(13) . . ?
N28 Cr4 N30 89.28(13) . . ?
N32 Cr4 N30 88.81(13) . . ?
N26 Cr4 C141 101.71(14) . . ?
N28 Cr4 C141 99.90(15) . . ?
N32 Cr4 C141 95.03(15) . . ?
N30 Cr4 C141 93.71(14) . . ?
C33 Si1 C34 113.7(2) . . ?
C33 Si1 C35 109.8(2) . . ?
C34 Si1 C35 110.9(3) . . ?
C33 Si1 C36 107.7(2) . . ?
C34 Si1 C36 108.0(3) . . ?
C35 Si1 C36 106.4(3) . . ?
C70 Si2 C69 113.5(2) . . ?
C70 Si2 C71 109.3(3) . . ?
C69 Si2 C71 111.6(2) . . ?
C70 Si2 C72 107.1(2) . . ?
C69 Si2 C72 107.6(2) . . ?
C71 Si2 C72 107.5(2) . . ?
C105 Si3 C106 111.5(2) . . ?
C105 Si3 C107 111.3(2) . . ?
C106 Si3 C107 110.2(3) . . ?
C105 Si3 C108 109.9(2) . . ?
C106 Si3 C108 106.4(3) . . ?
C107 Si3 C108 107.2(3) . . ?
C141 Si4 C142 112.81(19) . . ?
C141 Si4 C144 108.2(2) . . ?
C142 Si4 C144 106.7(2) . . ?
C141 Si4 C143 111.0(2) . . ?
C142 Si4 C143 110.8(2) . . ?
C144 Si4 C143 107.1(2) . . ?
C1 N1 C32 123.0(3) . . ?
C1 N2 C8 108.2(3) . . ?
C1 N2 Cr1 126.7(3) . . ?
C8 N2 Cr1 125.1(2) . . ?
C9 N3 C8 123.1(3) . . ?
C9 N4 C16 108.3(3) . . ?
C9 N4 Cr1 126.0(2) . . ?
C16 N4 Cr1 125.2(2) . . ?
C16 N5 C17 123.4(3) . . ?
C17 N6 C24 108.4(3) . . ?
C17 N6 Cr1 125.9(2) . . ?
C24 N6 Cr1 124.6(2) . . ?
C24 N7 C25 123.6(3) . . ?
C32 N8 C25 107.6(3) . . ?
C32 N8 Cr1 127.3(3) . . ?
C25 N8 Cr1 124.9(2) . . ?
C37 N9 C68 123.7(3) . . ?
C44 N10 C37 107.8(3) . . ?
C44 N10 Cr2 125.3(2) . . ?
C37 N10 Cr2 126.7(3) . . ?
C44 N11 C45 122.9(3) . . ?
C45 N12 C52 108.4(3) . . ?
C45 N12 Cr2 124.9(2) . . ?
C52 N12 Cr2 126.0(3) . . ?
C53 N13 C52 123.1(3) . . ?
C60 N14 C53 108.0(3) . . ?
C60 N14 Cr2 125.3(2) . . ?
C53 N14 Cr2 126.4(2) . . ?
C61 N15 C60 122.8(3) . . ?
C61 N16 C68 108.5(3) . . ?
C61 N16 Cr2 124.7(2) . . ?
C68 N16 Cr2 126.6(3) . . ?
C73 N17 C80 108.1(4) . . ?
C73 N17 Cr3 126.1(3) . . ?
C80 N17 Cr3 125.6(3) . . ?
C80 N18 C81 123.8(4) . . ?
C88 N19 C81 108.2(4) . . ?
C88 N19 Cr3 125.7(3) . . ?
C81 N19 Cr3 125.1(3) . . ?
C88 N20 C89 123.3(4) . . ?
C89 N21 C96 108.0(3) . . ?
C89 N21 Cr3 125.3(3) . . ?
C96 N21 Cr3 126.3(3) . . ?
C97 N22 C96 123.2(4) . . ?
C104 N23 C97 108.5(3) . . ?
C104 N23 Cr3 126.3(3) . . ?
C97 N23 Cr3 125.2(3) . . ?
C73 N24 C104 123.1(4) . . ?
C109 N25 C140 123.4(3) . . ?
C109 N26 C116 107.8(3) . . ?
C109 N26 Cr4 126.2(3) . . ?
C116 N26 Cr4 125.9(2) . . ?
C117 N27 C116 123.2(3) . . ?
C117 N28 C124 108.1(3) . . ?
C117 N28 Cr4 126.6(3) . . ?
C124 N28 Cr4 125.1(2) . . ?
C124 N29 C125 123.7(3) . . ?
C132 N30 C125 107.7(3) . . ?
C132 N30 Cr4 125.9(3) . . ?
C125 N30 Cr4 125.3(3) . . ?
C133 N31 C132 123.8(3) . . ?
C140 N32 C133 107.9(3) . . ?
C140 N32 Cr4 126.2(3) . . ?
C133 N32 Cr4 125.3(2) . . ?
N1 C1 N2 127.5(3) . . ?
N1 C1 C2 123.4(3) . . ?
N2 C1 C2 109.1(3) . . ?
C7 C2 C3 121.2(3) . . ?
C7 C2 C1 106.8(3) . . ?
C3 C2 C1 131.9(4) . . ?
C4 C3 C2 117.3(4) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C3 C4 C5 121.1(4) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 121.9(4) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 117.0(4) . . ?
C5 C6 H6 121.5 . . ?
C7 C6 H6 121.5 . . ?
C2 C7 C6 121.5(3) . . ?
C2 C7 C8 106.8(3) . . ?
C6 C7 C8 131.7(4) . . ?
N3 C8 N2 127.9(3) . . ?
N3 C8 C7 123.0(3) . . ?
N2 C8 C7 109.1(3) . . ?
N3 C9 N4 127.2(3) . . ?
N3 C9 C10 123.5(3) . . ?
N4 C9 C10 109.2(3) . . ?
C11 C10 C15 120.6(4) . . ?
C11 C10 C9 132.7(3) . . ?
C15 C10 C9 106.7(3) . . ?
C12 C11 C10 118.6(4) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 121.9(4) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 117.3(4) . . ?
C13 C14 H14 121.4 . . ?
C15 C14 H14 121.4 . . ?
C14 C15 C10 121.1(4) . . ?
C14 C15 C16 132.4(4) . . ?
C10 C15 C16 106.5(3) . . ?
N5 C16 N4 127.7(3) . . ?
N5 C16 C15 123.1(3) . . ?
N4 C16 C15 109.2(3) . . ?
N5 C17 N6 127.2(3) . . ?
N5 C17 C18 123.2(3) . . ?
N6 C17 C18 109.6(3) . . ?
C23 C18 C19 120.3(3) . . ?
C23 C18 C17 106.3(3) . . ?
C19 C18 C17 133.4(4) . . ?
C20 C19 C18 117.2(4) . . ?
C20 C19 H19 121.4 . . ?
C18 C19 H19 121.4 . . ?
C19 C20 C21 122.2(4) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C22 C21 C20 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 116.8(4) . . ?
C21 C22 H22 121.6 . . ?
C23 C22 H22 121.6 . . ?
C22 C23 C18 122.2(4) . . ?
C22 C23 C24 130.8(4) . . ?
C18 C23 C24 107.0(3) . . ?
N7 C24 N6 127.8(3) . . ?
N7 C24 C23 123.5(3) . . ?
N6 C24 C23 108.7(3) . . ?
N7 C25 N8 127.1(3) . . ?
N7 C25 C26 123.2(3) . . ?
N8 C25 C26 109.7(3) . . ?
C27 C26 C31 122.0(4) . . ?
C27 C26 C25 131.3(4) . . ?
C31 C26 C25 106.6(3) . . ?
C26 C27 C28 116.7(4) . . ?
C26 C27 H27 121.7 . . ?
C28 C27 H27 121.7 . . ?
C27 C28 C29 121.4(4) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 121.9(4) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C31 117.1(4) . . ?
C29 C30 H30 121.4 . . ?
C31 C30 H30 121.4 . . ?
C30 C31 C26 120.8(4) . . ?
C30 C31 C32 132.7(4) . . ?
C26 C31 C32 106.5(3) . . ?
N1 C32 N8 126.7(3) . . ?
N1 C32 C31 123.8(3) . . ?
N8 C32 C31 109.5(3) . . ?
Si1 C33 Cr1 125.5(2) . . ?
Si1 C33 H33A 105.9 . . ?
Cr1 C33 H33A 105.9 . . ?
Si1 C33 H33B 105.9 . . ?
Cr1 C33 H33B 105.9 . . ?
H33A C33 H33B 106.3 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N9 C37 N10 126.7(4) . . ?
N9 C37 C38 124.5(3) . . ?
N10 C37 C38 108.8(3) . . ?
C43 C38 C39 120.5(4) . . ?
C43 C38 C37 106.7(3) . . ?
C39 C38 C37 132.7(4) . . ?
C40 C39 C38 117.5(4) . . ?
C40 C39 H39 121.2 . . ?
C38 C39 H39 121.2 . . ?
C41 C40 C39 121.8(4) . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C40 C41 C42 121.2(4) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C43 C42 C41 117.0(4) . . ?
C43 C42 H42 121.5 . . ?
C41 C42 H42 121.5 . . ?
C38 C43 C42 121.9(4) . . ?
C38 C43 C44 106.9(3) . . ?
C42 C43 C44 131.2(4) . . ?
N11 C44 N10 127.6(4) . . ?
N11 C44 C43 122.6(3) . . ?
N10 C44 C43 109.7(3) . . ?
N11 C45 N12 127.6(3) . . ?
N11 C45 C46 122.8(3) . . ?
N12 C45 C46 109.5(3) . . ?
C47 C46 C51 122.0(4) . . ?
C47 C46 C45 132.0(4) . . ?
C51 C46 C45 106.0(3) . . ?
C48 C47 C46 116.8(4) . . ?
C48 C47 H47 121.6 . . ?
C46 C47 H47 121.6 . . ?
C47 C48 C49 121.4(4) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C50 C49 C48 122.4(4) . . ?
C50 C49 H49 118.8 . . ?
C48 C49 H49 118.8 . . ?
C49 C50 C51 116.5(4) . . ?
C49 C50 H50 121.7 . . ?
C51 C50 H50 121.7 . . ?
C46 C51 C50 120.9(3) . . ?
C46 C51 C52 107.0(3) . . ?
C50 C51 C52 132.1(4) . . ?
N13 C52 N12 127.5(3) . . ?
N13 C52 C51 123.3(3) . . ?
N12 C52 C51 109.1(3) . . ?
N13 C53 N14 127.3(3) . . ?
N13 C53 C54 123.1(3) . . ?
N14 C53 C54 109.5(3) . . ?
C55 C54 C59 121.1(4) . . ?
C55 C54 C53 132.4(4) . . ?
C59 C54 C53 106.5(3) . . ?
C56 C55 C54 117.5(4) . . ?
C56 C55 H55 121.2 . . ?
C54 C55 H55 121.2 . . ?
C55 C56 C57 121.6(4) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 H56 119.2 . . ?
C58 C57 C56 120.9(4) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C57 C58 C59 117.8(4) . . ?
C57 C58 H58 121.1 . . ?
C59 C58 H58 121.1 . . ?
C58 C59 C54 121.1(4) . . ?
C58 C59 C60 132.7(3) . . ?
C54 C59 C60 106.2(3) . . ?
N15 C60 N14 127.8(4) . . ?
N15 C60 C59 122.4(3) . . ?
N14 C60 C59 109.8(3) . . ?
N15 C61 N16 128.2(3) . . ?
N15 C61 C62 122.8(4) . . ?
N16 C61 C62 109.0(3) . . ?
C63 C62 C67 121.8(4) . . ?
C63 C62 C61 131.1(4) . . ?
C67 C62 C61 107.1(3) . . ?
C62 C63 C64 117.1(4) . . ?
C62 C63 H63 121.5 . . ?
C64 C63 H63 121.5 . . ?
C65 C64 C63 121.2(4) . . ?
C65 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
C66 C65 C64 122.1(4) . . ?
C66 C65 H65 119.0 . . ?
C64 C65 H65 119.0 . . ?
C65 C66 C67 117.3(4) . . ?
C65 C66 H66 121.4 . . ?
C67 C66 H66 121.4 . . ?
C62 C67 C66 120.5(4) . . ?
C62 C67 C68 106.5(3) . . ?
C66 C67 C68 133.0(4) . . ?
N9 C68 N16 126.9(3) . . ?
N9 C68 C67 124.2(3) . . ?
N16 C68 C67 108.9(3) . . ?
Si2 C69 Cr2 125.5(2) . . ?
Si2 C69 H69A 105.9 . . ?
Cr2 C69 H69A 105.9 . . ?
Si2 C69 H69B 105.9 . . ?
Cr2 C69 H69B 105.9 . . ?
H69A C69 H69B 106.3 . . ?
Si2 C70 H70A 109.5 . . ?
Si2 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
Si2 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si2 C71 H71A 109.5 . . ?
Si2 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Si2 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si2 C72 H72A 109.5 . . ?
Si2 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
Si2 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N24 C73 N17 127.4(4) . . ?
N24 C73 C74 123.3(4) . . ?
N17 C73 C74 109.3(4) . . ?
C79 C74 C75 121.5(4) . . ?
C79 C74 C73 106.3(4) . . ?
C75 C74 C73 132.2(5) . . ?
C74 C75 C76 117.0(5) . . ?
C74 C75 H75 121.5 . . ?
C76 C75 H75 121.5 . . ?
C77 C76 C75 121.1(5) . . ?
C77 C76 H76 119.5 . . ?
C75 C76 H76 119.5 . . ?
C78 C77 C76 122.8(5) . . ?
C78 C77 H77 118.6 . . ?
C76 C77 H77 118.6 . . ?
C77 C78 C79 116.4(5) . . ?
C77 C78 H78 121.8 . . ?
C79 C78 H78 121.8 . . ?
C74 C79 C78 121.3(5) . . ?
C74 C79 C80 107.2(4) . . ?
C78 C79 C80 131.5(5) . . ?
N18 C80 N17 127.0(4) . . ?
N18 C80 C79 124.1(4) . . ?
N17 C80 C79 108.9(4) . . ?
N18 C81 N19 127.1(4) . . ?
N18 C81 C82 124.4(4) . . ?
N19 C81 C82 108.5(4) . . ?
C83 C82 C87 120.4(5) . . ?
C83 C82 C81 132.1(6) . . ?
C87 C82 C81 107.5(4) . . ?
C84 C83 C82 117.0(6) . . ?
C84 C83 H83 121.5 . . ?
C82 C83 H83 121.5 . . ?
C83 C84 C85 123.2(6) . . ?
C83 C84 H84 118.4 . . ?
C85 C84 H84 118.4 . . ?
C84 C85 C86 121.1(6) . . ?
C84 C85 H85 119.5 . . ?
C86 C85 H85 119.5 . . ?
C87 C86 C85 115.2(6) . . ?
C87 C86 H86 122.4 . . ?
C85 C86 H86 122.4 . . ?
C86 C87 C82 123.0(5) . . ?
C86 C87 C88 130.7(5) . . ?
C82 C87 C88 106.2(4) . . ?
N20 C88 N19 127.6(4) . . ?
N20 C88 C87 122.8(4) . . ?
N19 C88 C87 109.6(4) . . ?
N20 C89 N21 127.4(4) . . ?
N20 C89 C90 123.2(4) . . ?
N21 C89 C90 109.4(4) . . ?
C91 C90 C95 121.2(4) . . ?
C91 C90 C89 131.8(4) . . ?
C95 C90 C89 107.0(4) . . ?
C92 C91 C90 117.2(5) . . ?
C92 C91 H91 121.4 . . ?
C90 C91 H91 121.4 . . ?
C91 C92 C93 121.8(4) . . ?
C91 C92 H92 119.1 . . ?
C93 C92 H92 119.1 . . ?
C92 C93 C94 121.4(5) . . ?
C92 C93 H93 119.3 . . ?
C94 C93 H93 119.3 . . ?
C95 C94 C93 116.7(5) . . ?
C95 C94 H94 121.7 . . ?
C93 C94 H94 121.7 . . ?
C94 C95 C90 121.7(4) . . ?
C94 C95 C96 132.0(4) . . ?
C90 C95 C96 106.3(4) . . ?
N22 C96 N21 126.6(4) . . ?
N22 C96 C95 124.0(4) . . ?
N21 C96 C95 109.3(4) . . ?
N22 C97 N23 128.2(4) . . ?
N22 C97 C98 123.2(4) . . ?
N23 C97 C98 108.5(3) . . ?
C99 C98 C103 121.7(4) . . ?
C99 C98 C97 131.2(4) . . ?
C103 C98 C97 107.0(3) . . ?
C100 C99 C98 117.6(5) . . ?
C100 C99 H99 121.2 . . ?
C98 C99 H99 121.2 . . ?
C101 C100 C99 120.8(5) . . ?
C101 C100 H100 119.6 . . ?
C99 C100 H100 119.6 . . ?
C100 C101 C102 122.3(5) . . ?
C100 C101 H101 118.9 . . ?
C102 C101 H101 118.9 . . ?
C103 C102 C101 116.6(5) . . ?
C103 C102 H102 121.7 . . ?
C101 C102 H102 121.7 . . ?
C102 C103 C98 121.0(4) . . ?
C102 C103 C104 132.0(4) . . ?
C98 C103 C104 106.9(4) . . ?
N24 C104 N23 128.1(4) . . ?
N24 C104 C103 122.9(4) . . ?
N23 C104 C103 109.0(3) . . ?
Si3 C105 Cr3 124.3(2) . . ?
Si3 C105 H10A 106.3 . . ?
Cr3 C105 H10A 106.3 . . ?
Si3 C105 H10B 106.3 . . ?
Cr3 C105 H10B 106.3 . . ?
H10A C105 H10B 106.4 . . ?
Si3 C106 H10C 109.5 . . ?
Si3 C106 H10D 109.5 . . ?
H10C C106 H10D 109.5 . . ?
Si3 C106 H10E 109.5 . . ?
H10C C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
Si3 C107 H10F 109.5 . . ?
Si3 C107 H10G 109.5 . . ?
H10F C107 H10G 109.5 . . ?
Si3 C107 H10H 109.5 . . ?
H10F C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
Si3 C108 H10I 109.5 . . ?
Si3 C108 H10J 109.5 . . ?
H10I C108 H10J 109.5 . . ?
Si3 C108 H10K 109.5 . . ?
H10I C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
N25 C109 N26 126.9(4) . . ?
N25 C109 C110 123.4(3) . . ?
N26 C109 C110 109.6(3) . . ?
C111 C110 C115 120.7(4) . . ?
C111 C110 C109 132.7(4) . . ?
C115 C110 C109 106.6(3) . . ?
C112 C111 C110 117.6(4) . . ?
C112 C111 H111 121.2 . . ?
C110 C111 H111 121.2 . . ?
C111 C112 C113 121.9(4) . . ?
C111 C112 H112 119.1 . . ?
C113 C112 H112 119.1 . . ?
C114 C113 C112 121.3(4) . . ?
C114 C113 H113 119.4 . . ?
C112 C113 H113 119.4 . . ?
C113 C114 C115 117.2(4) . . ?
C113 C114 H114 121.4 . . ?
C115 C114 H114 121.4 . . ?
C114 C115 C110 121.4(4) . . ?
C114 C115 C116 132.2(4) . . ?
C110 C115 C116 106.4(3) . . ?
N27 C116 N26 127.8(3) . . ?
N27 C116 C115 122.6(4) . . ?
N26 C116 C115 109.6(3) . . ?
N27 C117 N28 126.9(3) . . ?
N27 C117 C118 123.6(4) . . ?
N28 C117 C118 109.6(3) . . ?
C119 C118 C123 120.7(4) . . ?
C119 C118 C117 132.9(4) . . ?
C123 C118 C117 106.4(3) . . ?
C118 C119 C120 118.3(4) . . ?
C118 C119 H119 120.9 . . ?
C120 C119 H119 120.9 . . ?
C119 C120 C121 120.8(4) . . ?
C119 C120 H120 119.6 . . ?
C121 C120 H120 119.6 . . ?
C122 C121 C120 121.6(4) . . ?
C122 C121 H121 119.2 . . ?
C120 C121 H121 119.2 . . ?
C121 C122 C123 117.3(4) . . ?
C121 C122 H122 121.4 . . ?
C123 C122 H122 121.4 . . ?
C122 C123 C118 121.3(4) . . ?
C122 C123 C124 131.3(4) . . ?
C118 C123 C124 107.4(3) . . ?
N29 C124 N28 127.7(3) . . ?
N29 C124 C123 123.8(3) . . ?
N28 C124 C123 108.4(3) . . ?
N29 C125 N30 127.1(4) . . ?
N29 C125 C126 123.6(3) . . ?
N30 C125 C126 109.3(3) . . ?
C127 C126 C131 121.6(4) . . ?
C127 C126 C125 131.7(4) . . ?
C131 C126 C125 106.6(3) . . ?
C128 C127 C126 117.3(4) . . ?
C128 C127 H127 121.3 . . ?
C126 C127 H127 121.3 . . ?
C127 C128 C129 121.5(4) . . ?
C127 C128 H128 119.2 . . ?
C129 C128 H128 119.2 . . ?
C130 C129 C128 121.9(4) . . ?
C130 C129 H129 119.1 . . ?
C128 C129 H129 119.1 . . ?
C129 C130 C131 116.8(4) . . ?
C129 C130 H130 121.6 . . ?
C131 C130 H130 121.6 . . ?
C130 C131 C126 120.9(4) . . ?
C130 C131 C132 132.4(4) . . ?
C126 C131 C132 106.7(3) . . ?
N31 C132 N30 126.7(4) . . ?
N31 C132 C131 123.7(4) . . ?
N30 C132 C131 109.6(3) . . ?
N31 C133 N32 127.6(3) . . ?
N31 C133 C134 123.2(4) . . ?
N32 C133 C134 109.1(3) . . ?
C139 C134 C135 121.4(4) . . ?
C139 C134 C133 107.2(3) . . ?
C135 C134 C133 131.4(4) . . ?
C136 C135 C134 118.1(4) . . ?
C136 C135 H135 121.0 . . ?
C134 C135 H135 121.0 . . ?
C135 C136 C137 120.5(4) . . ?
C135 C136 H136 119.8 . . ?
C137 C136 H136 119.8 . . ?
C138 C137 C136 122.6(4) . . ?
C138 C137 H137 118.7 . . ?
C136 C137 H137 118.7 . . ?
C137 C138 C139 116.8(4) . . ?
C137 C138 H138 121.6 . . ?
C139 C138 H138 121.6 . . ?
C134 C139 C138 120.7(4) . . ?
C134 C139 C140 106.5(3) . . ?
C138 C139 C140 132.8(4) . . ?
N25 C140 N32 126.7(4) . . ?
N25 C140 C139 124.0(3) . . ?
N32 C140 C139 109.3(3) . . ?
Si4 C141 Cr4 125.7(2) . . ?
Si4 C141 H14A 105.9 . . ?
Cr4 C141 H14A 105.9 . . ?
Si4 C141 H14B 105.9 . . ?
Cr4 C141 H14B 105.9 . . ?
H14A C141 H14B 106.2 . . ?
Si4 C142 H14C 109.5 . . ?
Si4 C142 H14D 109.5 . . ?
H14C C142 H14D 109.5 . . ?
Si4 C142 H14E 109.5 . . ?
H14C C142 H14E 109.5 . . ?
H14D C142 H14E 109.5 . . ?
Si4 C143 H14F 109.5 . . ?
Si4 C143 H14G 109.5 . . ?
H14F C143 H14G 109.5 . . ?
Si4 C143 H14H 109.5 . . ?
H14F C143 H14H 109.5 . . ?
H14G C143 H14H 109.5 . . ?
Si4 C144 H14I 109.5 . . ?
Si4 C144 H14J 109.5 . . ?
H14I C144 H14J 109.5 . . ?
Si4 C144 H14K 109.5 . . ?
H14I C144 H14K 109.5 . . ?
H14J C144 H14K 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
C32 N1 C1 N2 0.6(6) . . . . ?
C32 N1 C1 C2 -179.3(3) . . . . ?
C8 N2 C1 N1 -178.3(4) . . . . ?
Cr1 N2 C1 N1 2.9(5) . . . . ?
C8 N2 C1 C2 1.7(4) . . . . ?
Cr1 N2 C1 C2 -177.2(2) . . . . ?
N1 C1 C2 C7 179.3(3) . . . . ?
N2 C1 C2 C7 -0.6(4) . . . . ?
N1 C1 C2 C3 -0.2(6) . . . . ?
N2 C1 C2 C3 179.9(4) . . . . ?
C7 C2 C3 C4 -0.2(5) . . . . ?
C1 C2 C3 C4 179.3(4) . . . . ?
C2 C3 C4 C5 -1.1(6) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C4 C5 C6 C7 0.2(6) . . . . ?
C3 C2 C7 C6 1.5(6) . . . . ?
C1 C2 C7 C6 -178.1(3) . . . . ?
C3 C2 C7 C8 179.0(3) . . . . ?
C1 C2 C7 C8 -0.6(4) . . . . ?
C5 C6 C7 C2 -1.5(6) . . . . ?
C5 C6 C7 C8 -178.2(4) . . . . ?
C9 N3 C8 N2 -5.7(6) . . . . ?
C9 N3 C8 C7 174.9(3) . . . . ?
C1 N2 C8 N3 178.5(4) . . . . ?
Cr1 N2 C8 N3 -2.6(5) . . . . ?
C1 N2 C8 C7 -2.0(4) . . . . ?
Cr1 N2 C8 C7 176.8(2) . . . . ?
C2 C7 C8 N3 -178.8(3) . . . . ?
C6 C7 C8 N3 -1.8(6) . . . . ?
C2 C7 C8 N2 1.6(4) . . . . ?
C6 C7 C8 N2 178.7(4) . . . . ?
C8 N3 C9 N4 1.2(6) . . . . ?
C8 N3 C9 C10 -177.6(3) . . . . ?
C16 N4 C9 N3 -177.2(4) . . . . ?
Cr1 N4 C9 N3 11.1(5) . . . . ?
C16 N4 C9 C10 1.7(4) . . . . ?
Cr1 N4 C9 C10 -170.0(2) . . . . ?
N3 C9 C10 C11 -2.2(7) . . . . ?
N4 C9 C10 C11 178.8(4) . . . . ?
N3 C9 C10 C15 177.9(3) . . . . ?
N4 C9 C10 C15 -1.1(4) . . . . ?
C15 C10 C11 C12 1.3(6) . . . . ?
C9 C10 C11 C12 -178.5(4) . . . . ?
C10 C11 C12 C13 -0.9(6) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C12 C13 C14 C15 0.9(6) . . . . ?
C13 C14 C15 C10 -0.5(5) . . . . ?
C13 C14 C15 C16 178.5(4) . . . . ?
C11 C10 C15 C14 -0.7(6) . . . . ?
C9 C10 C15 C14 179.2(3) . . . . ?
C11 C10 C15 C16 -179.8(3) . . . . ?
C9 C10 C15 C16 0.0(4) . . . . ?
C17 N5 C16 N4 0.8(6) . . . . ?
C17 N5 C16 C15 -176.7(3) . . . . ?
C9 N4 C16 N5 -179.5(3) . . . . ?
Cr1 N4 C16 N5 -7.7(5) . . . . ?
C9 N4 C16 C15 -1.7(4) . . . . ?
Cr1 N4 C16 C15 170.0(2) . . . . ?
C14 C15 C16 N5 -0.1(6) . . . . ?
C10 C15 C16 N5 178.9(3) . . . . ?
C14 C15 C16 N4 -178.0(4) . . . . ?
C10 C15 C16 N4 1.1(4) . . . . ?
C16 N5 C17 N6 -1.1(6) . . . . ?
C16 N5 C17 C18 177.7(3) . . . . ?
C24 N6 C17 N5 176.9(3) . . . . ?
Cr1 N6 C17 N5 8.5(5) . . . . ?
C24 N6 C17 C18 -2.0(4) . . . . ?
Cr1 N6 C17 C18 -170.5(2) . . . . ?
N5 C17 C18 C23 -176.5(3) . . . . ?
N6 C17 C18 C23 2.5(4) . . . . ?
N5 C17 C18 C19 4.4(6) . . . . ?
N6 C17 C18 C19 -176.6(4) . . . . ?
C23 C18 C19 C20 -0.5(6) . . . . ?
C17 C18 C19 C20 178.6(4) . . . . ?
C18 C19 C20 C21 2.0(6) . . . . ?
C19 C20 C21 C22 -1.8(6) . . . . ?
C20 C21 C22 C23 0.1(6) . . . . ?
C21 C22 C23 C18 1.3(6) . . . . ?
C21 C22 C23 C24 -176.8(4) . . . . ?
C19 C18 C23 C22 -1.2(6) . . . . ?
C17 C18 C23 C22 179.5(3) . . . . ?
C19 C18 C23 C24 177.3(3) . . . . ?
C17 C18 C23 C24 -2.0(4) . . . . ?
C25 N7 C24 N6 -0.3(6) . . . . ?
C25 N7 C24 C23 176.7(3) . . . . ?
C17 N6 C24 N7 178.2(4) . . . . ?
Cr1 N6 C24 N7 -13.2(5) . . . . ?
C17 N6 C24 C23 0.8(4) . . . . ?
Cr1 N6 C24 C23 169.4(2) . . . . ?
C22 C23 C24 N7 1.6(6) . . . . ?
C18 C23 C24 N7 -176.7(3) . . . . ?
C22 C23 C24 N6 179.1(4) . . . . ?
C18 C23 C24 N6 0.8(4) . . . . ?
C24 N7 C25 N8 4.3(6) . . . . ?
C24 N7 C25 C26 -173.1(3) . . . . ?
C32 N8 C25 N7 -178.4(4) . . . . ?
Cr1 N8 C25 N7 5.8(5) . . . . ?
C32 N8 C25 C26 -0.7(4) . . . . ?
Cr1 N8 C25 C26 -176.5(2) . . . . ?
N7 C25 C26 C27 -0.6(7) . . . . ?
N8 C25 C26 C27 -178.4(4) . . . . ?
N7 C25 C26 C31 179.2(3) . . . . ?
N8 C25 C26 C31 1.4(4) . . . . ?
C31 C26 C27 C28 0.5(6) . . . . ?
C25 C26 C27 C28 -179.8(4) . . . . ?
C26 C27 C28 C29 0.2(6) . . . . ?
C27 C28 C29 C30 -1.3(7) . . . . ?
C28 C29 C30 C31 1.6(6) . . . . ?
C29 C30 C31 C26 -0.9(6) . . . . ?
C29 C30 C31 C32 -179.0(4) . . . . ?
C27 C26 C31 C30 -0.2(6) . . . . ?
C25 C26 C31 C30 -180.0(3) . . . . ?
C27 C26 C31 C32 178.4(3) . . . . ?
C25 C26 C31 C32 -1.4(4) . . . . ?
C1 N1 C32 N8 0.7(6) . . . . ?
C1 N1 C32 C31 179.6(3) . . . . ?
C25 N8 C32 N1 178.8(4) . . . . ?
Cr1 N8 C32 N1 -5.5(5) . . . . ?
C25 N8 C32 C31 -0.2(4) . . . . ?
Cr1 N8 C32 C31 175.5(2) . . . . ?
C30 C31 C32 N1 0.3(7) . . . . ?
C26 C31 C32 N1 -178.0(3) . . . . ?
C30 C31 C32 N8 179.3(4) . . . . ?
C26 C31 C32 N8 1.0(4) . . . . ?
C34 Si1 C33 Cr1 57.8(4) . . . . ?
C35 Si1 C33 Cr1 -67.2(3) . . . . ?
C36 Si1 C33 Cr1 177.4(3) . . . . ?
C68 N9 C37 N10 -0.1(6) . . . . ?
C68 N9 C37 C38 179.1(4) . . . . ?
C44 N10 C37 N9 179.7(4) . . . . ?
Cr2 N10 C37 N9 3.8(5) . . . . ?
C44 N10 C37 C38 0.3(4) . . . . ?
Cr2 N10 C37 C38 -175.5(2) . . . . ?
N9 C37 C38 C43 -179.0(4) . . . . ?
N10 C37 C38 C43 0.3(4) . . . . ?
N9 C37 C38 C39 -1.3(7) . . . . ?
N10 C37 C38 C39 178.1(4) . . . . ?
C43 C38 C39 C40 0.0(6) . . . . ?
C37 C38 C39 C40 -177.5(4) . . . . ?
C38 C39 C40 C41 -0.9(6) . . . . ?
C39 C40 C41 C42 0.5(7) . . . . ?
C40 C41 C42 C43 0.9(6) . . . . ?
C39 C38 C43 C42 1.5(6) . . . . ?
C37 C38 C43 C42 179.5(4) . . . . ?
C39 C38 C43 C44 -178.9(3) . . . . ?
C37 C38 C43 C44 -0.8(4) . . . . ?
C41 C42 C43 C38 -1.8(6) . . . . ?
C41 C42 C43 C44 178.6(4) . . . . ?
C45 N11 C44 N10 -4.5(6) . . . . ?
C45 N11 C44 C43 174.9(3) . . . . ?
C37 N10 C44 N11 178.7(4) . . . . ?
Cr2 N10 C44 N11 -5.4(5) . . . . ?
C37 N10 C44 C43 -0.9(4) . . . . ?
Cr2 N10 C44 C43 175.1(2) . . . . ?
C38 C43 C44 N11 -178.5(3) . . . . ?
C42 C43 C44 N11 1.1(7) . . . . ?
C38 C43 C44 N10 1.1(4) . . . . ?
C42 C43 C44 N10 -179.3(4) . . . . ?
C44 N11 C45 N12 0.8(6) . . . . ?
C44 N11 C45 C46 -176.1(3) . . . . ?
C52 N12 C45 N11 -176.8(4) . . . . ?
Cr2 N12 C45 N11 12.3(5) . . . . ?
C52 N12 C45 C46 0.4(4) . . . . ?
Cr2 N12 C45 C46 -170.5(2) . . . . ?
N11 C45 C46 C47 -3.0(7) . . . . ?
N12 C45 C46 C47 179.7(4) . . . . ?
N11 C45 C46 C51 176.7(3) . . . . ?
N12 C45 C46 C51 -0.7(4) . . . . ?
C51 C46 C47 C48 -0.2(6) . . . . ?
C45 C46 C47 C48 179.3(4) . . . . ?
C46 C47 C48 C49 -1.6(6) . . . . ?
C47 C48 C49 C50 1.6(7) . . . . ?
C48 C49 C50 C51 0.2(6) . . . . ?
C47 C46 C51 C50 2.0(6) . . . . ?
C45 C46 C51 C50 -177.6(3) . . . . ?
C47 C46 C51 C52 -179.6(3) . . . . ?
C45 C46 C51 C52 0.8(4) . . . . ?
C49 C50 C51 C46 -1.9(6) . . . . ?
C49 C50 C51 C52 -179.9(4) . . . . ?
C53 N13 C52 N12 1.5(6) . . . . ?
C53 N13 C52 C51 -176.5(3) . . . . ?
C45 N12 C52 N13 -178.1(4) . . . . ?
Cr2 N12 C52 N13 -7.3(5) . . . . ?
C45 N12 C52 C51 0.1(4) . . . . ?
Cr2 N12 C52 C51 170.9(2) . . . . ?
C46 C51 C52 N13 177.7(3) . . . . ?
C50 C51 C52 N13 -4.1(7) . . . . ?
C46 C51 C52 N12 -0.6(4) . . . . ?
C50 C51 C52 N12 177.6(4) . . . . ?
C52 N13 C53 N14 -0.7(6) . . . . ?
C52 N13 C53 C54 177.8(3) . . . . ?
C60 N14 C53 N13 179.9(4) . . . . ?
Cr2 N14 C53 N13 5.9(6) . . . . ?
C60 N14 C53 C54 1.2(4) . . . . ?
Cr2 N14 C53 C54 -172.8(2) . . . . ?
N13 C53 C54 C55 1.3(7) . . . . ?
N14 C53 C54 C55 180.0(4) . . . . ?
N13 C53 C54 C59 -179.5(4) . . . . ?
N14 C53 C54 C59 -0.8(4) . . . . ?
C59 C54 C55 C56 0.8(6) . . . . ?
C53 C54 C55 C56 180.0(4) . . . . ?
C54 C55 C56 C57 -1.3(7) . . . . ?
C55 C56 C57 C58 0.4(7) . . . . ?
C56 C57 C58 C59 1.1(7) . . . . ?
C57 C58 C59 C54 -1.7(6) . . . . ?
C57 C58 C59 C60 -179.9(4) . . . . ?
C55 C54 C59 C58 0.7(6) . . . . ?
C53 C54 C59 C58 -178.7(4) . . . . ?
C55 C54 C59 C60 179.4(4) . . . . ?
C53 C54 C59 C60 0.0(4) . . . . ?
C61 N15 C60 N14 -2.7(6) . . . . ?
C61 N15 C60 C59 176.3(3) . . . . ?
C53 N14 C60 N15 177.8(4) . . . . ?
Cr2 N14 C60 N15 -8.1(5) . . . . ?
C53 N14 C60 C59 -1.2(4) . . . . ?
Cr2 N14 C60 C59 172.9(2) . . . . ?
C58 C59 C60 N15 0.1(7) . . . . ?
C54 C59 C60 N15 -178.4(3) . . . . ?
C58 C59 C60 N14 179.2(4) . . . . ?
C54 C59 C60 N14 0.8(4) . . . . ?
C60 N15 C61 N16 3.0(6) . . . . ?
C60 N15 C61 C62 -177.9(4) . . . . ?
C68 N16 C61 N15 -178.1(4) . . . . ?
Cr2 N16 C61 N15 7.3(6) . . . . ?
C68 N16 C61 C62 2.7(4) . . . . ?
Cr2 N16 C61 C62 -171.9(2) . . . . ?
N15 C61 C62 C63 -1.3(7) . . . . ?
N16 C61 C62 C63 177.9(4) . . . . ?
N15 C61 C62 C67 179.0(4) . . . . ?
N16 C61 C62 C67 -1.7(4) . . . . ?
C67 C62 C63 C64 0.9(6) . . . . ?
C61 C62 C63 C64 -178.7(4) . . . . ?
C62 C63 C64 C65 -0.3(7) . . . . ?
C63 C64 C65 C66 -0.4(8) . . . . ?
C64 C65 C66 C67 0.5(7) . . . . ?
C63 C62 C67 C66 -0.8(6) . . . . ?
C61 C62 C67 C66 178.8(4) . . . . ?
C63 C62 C67 C68 -179.6(4) . . . . ?
C61 C62 C67 C68 0.1(4) . . . . ?
C65 C66 C67 C62 0.1(6) . . . . ?
C65 C66 C67 C68 178.5(4) . . . . ?
C37 N9 C68 N16 1.8(6) . . . . ?
C37 N9 C68 C67 -176.8(4) . . . . ?
C61 N16 C68 N9 178.5(4) . . . . ?
Cr2 N16 C68 N9 -7.0(6) . . . . ?
C61 N16 C68 C67 -2.7(4) . . . . ?
Cr2 N16 C68 C67 171.8(2) . . . . ?
C62 C67 C68 N9 -179.5(4) . . . . ?
C66 C67 C68 N9 1.9(7) . . . . ?
C62 C67 C68 N16 1.6(4) . . . . ?
C66 C67 C68 N16 -177.0(4) . . . . ?
C70 Si2 C69 Cr2 -67.3(3) . . . . ?
C71 Si2 C69 Cr2 56.7(3) . . . . ?
C72 Si2 C69 Cr2 174.5(3) . . . . ?
C104 N24 C73 N17 -0.7(6) . . . . ?
C104 N24 C73 C74 -179.5(4) . . . . ?
C80 N17 C73 N24 -178.5(4) . . . . ?
Cr3 N17 C73 N24 6.0(6) . . . . ?
C80 N17 C73 C74 0.5(4) . . . . ?
Cr3 N17 C73 C74 -175.1(3) . . . . ?
N24 C73 C74 C79 -179.7(4) . . . . ?
N17 C73 C74 C79 1.3(5) . . . . ?
N24 C73 C74 C75 -0.5(7) . . . . ?
N17 C73 C74 C75 -179.5(4) . . . . ?
C79 C74 C75 C76 1.3(6) . . . . ?
C73 C74 C75 C76 -177.7(4) . . . . ?
C74 C75 C76 C77 -0.7(7) . . . . ?
C75 C76 C77 C78 -0.8(8) . . . . ?
C76 C77 C78 C79 1.5(7) . . . . ?
C75 C74 C79 C78 -0.6(7) . . . . ?
C73 C74 C79 C78 178.7(4) . . . . ?
C75 C74 C79 C80 178.2(4) . . . . ?
C73 C74 C79 C80 -2.5(5) . . . . ?
C77 C78 C79 C74 -0.8(7) . . . . ?
C77 C78 C79 C80 -179.3(4) . . . . ?
C81 N18 C80 N17 -3.7(7) . . . . ?
C81 N18 C80 C79 175.0(4) . . . . ?
C73 N17 C80 N18 176.8(4) . . . . ?
Cr3 N17 C80 N18 -7.6(6) . . . . ?
C73 N17 C80 C79 -2.0(5) . . . . ?
Cr3 N17 C80 C79 173.6(3) . . . . ?
C74 C79 C80 N18 -176.0(4) . . . . ?
C78 C79 C80 N18 2.7(8) . . . . ?
C74 C79 C80 N17 2.9(5) . . . . ?
C78 C79 C80 N17 -178.4(4) . . . . ?
C80 N18 C81 N19 1.8(7) . . . . ?
C80 N18 C81 C82 -177.9(4) . . . . ?
C88 N19 C81 N18 -179.7(4) . . . . ?
Cr3 N19 C81 N18 11.3(6) . . . . ?
C88 N19 C81 C82 0.0(5) . . . . ?
Cr3 N19 C81 C82 -169.0(3) . . . . ?
N18 C81 C82 C83 -0.5(8) . . . . ?
N19 C81 C82 C83 179.8(5) . . . . ?
N18 C81 C82 C87 -179.8(4) . . . . ?
N19 C81 C82 C87 0.5(5) . . . . ?
C87 C82 C83 C84 1.1(7) . . . . ?
C81 C82 C83 C84 -178.2(5) . . . . ?
C82 C83 C84 C85 0.6(9) . . . . ?
C83 C84 C85 C86 -1.8(10) . . . . ?
C84 C85 C86 C87 1.2(8) . . . . ?
C85 C86 C87 C82 0.5(7) . . . . ?
C85 C86 C87 C88 178.6(4) . . . . ?
C83 C82 C87 C86 -1.7(7) . . . . ?
C81 C82 C87 C86 177.8(4) . . . . ?
C83 C82 C87 C88 179.9(4) . . . . ?
C81 C82 C87 C88 -0.7(5) . . . . ?
C89 N20 C88 N19 3.4(6) . . . . ?
C89 N20 C88 C87 -176.2(4) . . . . ?
C81 N19 C88 N20 180.0(4) . . . . ?
Cr3 N19 C88 N20 -11.1(6) . . . . ?
C81 N19 C88 C87 -0.4(5) . . . . ?
Cr3 N19 C88 C87 168.5(3) . . . . ?
C86 C87 C88 N20 2.0(7) . . . . ?
C82 C87 C88 N20 -179.6(4) . . . . ?
C86 C87 C88 N19 -177.6(4) . . . . ?
C82 C87 C88 N19 0.7(5) . . . . ?
C88 N20 C89 N21 -0.8(6) . . . . ?
C88 N20 C89 C90 178.6(4) . . . . ?
C96 N21 C89 N20 180.0(4) . . . . ?
Cr3 N21 C89 N20 6.3(6) . . . . ?
C96 N21 C89 C90 0.5(4) . . . . ?
Cr3 N21 C89 C90 -173.2(2) . . . . ?
N20 C89 C90 C91 0.2(7) . . . . ?
N21 C89 C90 C91 179.8(4) . . . . ?
N20 C89 C90 C95 -179.4(4) . . . . ?
N21 C89 C90 C95 0.1(4) . . . . ?
C95 C90 C91 C92 0.0(6) . . . . ?
C89 C90 C91 C92 -179.6(4) . . . . ?
C90 C91 C92 C93 0.3(6) . . . . ?
C91 C92 C93 C94 -1.0(7) . . . . ?
C92 C93 C94 C95 1.2(6) . . . . ?
C93 C94 C95 C90 -0.9(6) . . . . ?
C93 C94 C95 C96 179.9(4) . . . . ?
C91 C90 C95 C94 0.3(6) . . . . ?
C89 C90 C95 C94 180.0(4) . . . . ?
C91 C90 C95 C96 179.7(4) . . . . ?
C89 C90 C95 C96 -0.6(4) . . . . ?
C97 N22 C96 N21 -1.6(6) . . . . ?
C97 N22 C96 C95 175.3(4) . . . . ?
C89 N21 C96 N22 176.4(4) . . . . ?
Cr3 N21 C96 N22 -9.9(6) . . . . ?
C89 N21 C96 C95 -0.8(4) . . . . ?
Cr3 N21 C96 C95 172.8(2) . . . . ?
C94 C95 C96 N22 2.9(7) . . . . ?
C90 C95 C96 N22 -176.5(4) . . . . ?
C94 C95 C96 N21 -179.7(4) . . . . ?
C90 C95 C96 N21 0.9(4) . . . . ?
C96 N22 C97 N23 4.2(7) . . . . ?
C96 N22 C97 C98 -172.3(4) . . . . ?
C104 N23 C97 N22 -176.2(4) . . . . ?
Cr3 N23 C97 N22 5.0(6) . . . . ?
C104 N23 C97 C98 0.8(4) . . . . ?
Cr3 N23 C97 C98 -178.0(3) . . . . ?
N22 C97 C98 C99 -0.9(7) . . . . ?
N23 C97 C98 C99 -178.1(4) . . . . ?
N22 C97 C98 C103 175.4(4) . . . . ?
N23 C97 C98 C103 -1.7(4) . . . . ?
C103 C98 C99 C100 -0.9(7) . . . . ?
C97 C98 C99 C100 174.9(4) . . . . ?
C98 C99 C100 C101 0.0(7) . . . . ?
C99 C100 C101 C102 0.7(7) . . . . ?
C100 C101 C102 C103 -0.6(7) . . . . ?
C101 C102 C103 C98 -0.3(6) . . . . ?
C101 C102 C103 C104 -177.2(4) . . . . ?
C99 C98 C103 C102 1.1(6) . . . . ?
C97 C98 C103 C102 -175.6(4) . . . . ?
C99 C98 C103 C104 178.7(4) . . . . ?
C97 C98 C103 C104 2.0(4) . . . . ?
C73 N24 C104 N23 -1.5(6) . . . . ?
C73 N24 C104 C103 177.3(4) . . . . ?
C97 N23 C104 N24 179.4(4) . . . . ?
Cr3 N23 C104 N24 -1.9(6) . . . . ?
C97 N23 C104 C103 0.5(4) . . . . ?
Cr3 N23 C104 C103 179.2(2) . . . . ?
C102 C103 C104 N24 -3.3(7) . . . . ?
C98 C103 C104 N24 179.5(4) . . . . ?
C102 C103 C104 N23 175.7(4) . . . . ?
C98 C103 C104 N23 -1.6(4) . . . . ?
C106 Si3 C105 Cr3 55.8(4) . . . . ?
C107 Si3 C105 Cr3 -67.7(3) . . . . ?
C108 Si3 C105 Cr3 173.6(3) . . . . ?
C140 N25 C109 N26 3.1(6) . . . . ?
C140 N25 C109 C110 -174.8(4) . . . . ?
C116 N26 C109 N25 -177.0(4) . . . . ?
Cr4 N26 C109 N25 7.2(6) . . . . ?
C116 N26 C109 C110 1.1(4) . . . . ?
Cr4 N26 C109 C110 -174.6(2) . . . . ?
N25 C109 C110 C111 -1.7(7) . . . . ?
N26 C109 C110 C111 -179.9(4) . . . . ?
N25 C109 C110 C115 177.3(4) . . . . ?
N26 C109 C110 C115 -0.9(4) . . . . ?
C115 C110 C111 C112 -1.0(6) . . . . ?
C109 C110 C111 C112 177.9(4) . . . . ?
C110 C111 C112 C113 0.3(7) . . . . ?
C111 C112 C113 C114 0.2(7) . . . . ?
C112 C113 C114 C115 -0.1(6) . . . . ?
C113 C114 C115 C110 -0.5(6) . . . . ?
C113 C114 C115 C116 -178.4(4) . . . . ?
C111 C110 C115 C114 1.1(6) . . . . ?
C109 C110 C115 C114 -178.0(4) . . . . ?
C111 C110 C115 C116 179.4(4) . . . . ?
C109 C110 C115 C116 0.3(4) . . . . ?
C117 N27 C116 N26 -1.8(6) . . . . ?
C117 N27 C116 C115 179.4(4) . . . . ?
C109 N26 C116 N27 -179.9(4) . . . . ?
Cr4 N26 C116 N27 -4.1(6) . . . . ?
C109 N26 C116 C115 -0.9(4) . . . . ?
Cr4 N26 C116 C115 174.9(2) . . . . ?
C114 C115 C116 N27 -2.5(7) . . . . ?
C110 C115 C116 N27 179.4(3) . . . . ?
C114 C115 C116 N26 178.5(4) . . . . ?
C110 C115 C116 N26 0.4(4) . . . . ?
C116 N27 C117 N28 0.9(6) . . . . ?
C116 N27 C117 C118 179.7(4) . . . . ?
C124 N28 C117 N27 -179.6(4) . . . . ?
Cr4 N28 C117 N27 5.8(6) . . . . ?
C124 N28 C117 C118 1.5(4) . . . . ?
Cr4 N28 C117 C118 -173.2(2) . . . . ?
N27 C117 C118 C119 1.8(7) . . . . ?
N28 C117 C118 C119 -179.2(4) . . . . ?
N27 C117 C118 C123 -179.2(4) . . . . ?
N28 C117 C118 C123 -0.2(4) . . . . ?
C123 C118 C119 C120 1.0(6) . . . . ?
C117 C118 C119 C120 179.9(4) . . . . ?
C118 C119 C120 C121 -0.2(6) . . . . ?
C119 C120 C121 C122 -0.7(7) . . . . ?
C120 C121 C122 C123 0.7(6) . . . . ?
C121 C122 C123 C118 0.2(6) . . . . ?
C121 C122 C123 C124 -178.6(4) . . . . ?
C119 C118 C123 C122 -1.0(6) . . . . ?
C117 C118 C123 C122 179.8(4) . . . . ?
C119 C118 C123 C124 178.0(3) . . . . ?
C117 C118 C123 C124 -1.1(4) . . . . ?
C125 N29 C124 N28 -0.6(6) . . . . ?
C125 N29 C124 C123 177.2(4) . . . . ?
C117 N28 C124 N29 175.9(4) . . . . ?
Cr4 N28 C124 N29 -9.4(6) . . . . ?
C117 N28 C124 C123 -2.2(4) . . . . ?
Cr4 N28 C124 C123 172.6(2) . . . . ?
C122 C123 C124 N29 2.8(7) . . . . ?
C118 C123 C124 N29 -176.1(4) . . . . ?
C122 C123 C124 N28 -179.0(4) . . . . ?
C118 C123 C124 N28 2.1(4) . . . . ?
C124 N29 C125 N30 0.5(6) . . . . ?
C124 N29 C125 C126 179.9(4) . . . . ?
C132 N30 C125 N29 178.2(4) . . . . ?
Cr4 N30 C125 N29 9.6(5) . . . . ?
C132 N30 C125 C126 -1.3(4) . . . . ?
Cr4 N30 C125 C126 -169.9(2) . . . . ?
N29 C125 C126 C127 -0.3(7) . . . . ?
N30 C125 C126 C127 179.2(4) . . . . ?
N29 C125 C126 C131 -177.7(4) . . . . ?
N30 C125 C126 C131 1.8(4) . . . . ?
C131 C126 C127 C128 0.1(6) . . . . ?
C125 C126 C127 C128 -177.0(4) . . . . ?
C126 C127 C128 C129 1.0(7) . . . . ?
C127 C128 C129 C130 -1.8(7) . . . . ?
C128 C129 C130 C131 1.4(6) . . . . ?
C129 C130 C131 C126 -0.4(6) . . . . ?
C129 C130 C131 C132 178.2(4) . . . . ?
C127 C126 C131 C130 -0.4(6) . . . . ?
C125 C126 C131 C130 177.3(4) . . . . ?
C127 C126 C131 C132 -179.3(4) . . . . ?
C125 C126 C131 C132 -1.6(4) . . . . ?
C133 N31 C132 N30 -0.2(6) . . . . ?
C133 N31 C132 C131 179.7(4) . . . . ?
C125 N30 C132 N31 -179.8(4) . . . . ?
Cr4 N30 C132 N31 -11.2(6) . . . . ?
C125 N30 C132 C131 0.3(4) . . . . ?
Cr4 N30 C132 C131 168.8(2) . . . . ?
C130 C131 C132 N31 2.2(7) . . . . ?
C126 C131 C132 N31 -179.1(4) . . . . ?
C130 C131 C132 N30 -177.9(4) . . . . ?
C126 C131 C132 N30 0.9(4) . . . . ?
C132 N31 C133 N32 2.3(6) . . . . ?
C132 N31 C133 C134 -178.9(4) . . . . ?
C140 N32 C133 N31 178.3(4) . . . . ?
Cr4 N32 C133 N31 7.2(5) . . . . ?
C140 N32 C133 C134 -0.5(4) . . . . ?
Cr4 N32 C133 C134 -171.6(2) . . . . ?
N31 C133 C134 C139 -178.2(3) . . . . ?
N32 C133 C134 C139 0.7(4) . . . . ?
N31 C133 C134 C135 0.1(6) . . . . ?
N32 C133 C134 C135 179.0(4) . . . . ?
C139 C134 C135 C136 1.1(6) . . . . ?
C133 C134 C135 C136 -177.0(4) . . . . ?
C134 C135 C136 C137 -0.5(6) . . . . ?
C135 C136 C137 C138 -1.3(7) . . . . ?
C136 C137 C138 C139 2.3(6) . . . . ?
C135 C134 C139 C138 0.0(6) . . . . ?
C133 C134 C139 C138 178.5(3) . . . . ?
C135 C134 C139 C140 -179.1(3) . . . . ?
C133 C134 C139 C140 -0.6(4) . . . . ?
C137 C138 C139 C134 -1.7(6) . . . . ?
C137 C138 C139 C140 177.2(4) . . . . ?
C109 N25 C140 N32 -2.4(6) . . . . ?
C109 N25 C140 C139 178.0(3) . . . . ?
C133 N32 C140 N25 -179.5(4) . . . . ?
Cr4 N32 C140 N25 -8.5(5) . . . . ?
C133 N32 C140 C139 0.1(4) . . . . ?
Cr4 N32 C140 C139 171.1(2) . . . . ?
C134 C139 C140 N25 180.0(3) . . . . ?
C138 C139 C140 N25 1.0(7) . . . . ?
C134 C139 C140 N32 0.3(4) . . . . ?
C138 C139 C140 N32 -178.6(4) . . . . ?
C142 Si4 C141 Cr4 -60.4(3) . . . . ?
C144 Si4 C141 Cr4 -178.1(2) . . . . ?
C143 Si4 C141 Cr4 64.7(3) . . . . ?

_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_PcCrEt
_database_code_depnum_ccdc_archive 'CCDC 1573729'
_audit_update_record             
;
2017-09-09 deposited with the CCDC.
2017-12-11 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_formula_sum            'C34 H21 Cr N8'
_chemical_formula_moiety         'C34 H21 Cr N8'
_chemical_formula_weight         593.59
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_as_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                   15.768(2)
_cell_length_b                   8.5743(13)
_cell_length_c                   19.542(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.190(11)
_cell_angle_gamma                90
_cell_volume                     2637.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7589
_cell_measurement_theta_min      3.70
_cell_measurement_theta_max      68.49

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.042

_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
# Non-dispersive F(000): 
_exptl_crystal_F_000             1220
_exptl_absorpt_coefficient_mu    3.905
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_absorpt_correction_T_min  0.5407
_exptl_absorpt_correction_T_max  0.7531

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'φ and ω scans'
_diffrn_ambient_temperature      150(2)
_diffrn_reflns_number            16527
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_theta_min         3.508
_diffrn_reflns_theta_max         68.638
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21

#==========================================================================
# 8. REFINEMENT DATA


# The values actually used during refinement 
# The I/u(I) cutoff below was used for refinement as 
# well as the _gt R-factors: 
_reflns_number_total             4797
_reflns_number_gt                3924
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'


_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .



_refine_ls_number_reflns         4797
_refine_ls_number_parameters     389
_refine_ls_number_restraints     435
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1780
_refine_ls_wR_factor_gt          0.1681
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_restrained_S_all      1.190
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000








_refine_diff_density_max         0.917
_refine_diff_density_min         -0.619

#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'


#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

# Replace trailing . with the number of unfound
# hydrogen atoms attaced to relavent atom
# TODO check _oxford_atom_site_special_shape
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 0.36016(3) 0.54646(6) 0.57442(2) 0.0289(2) Uani 1 1 d . . . . .
N1 N 0.44130(19) 0.7810(3) 0.45364(13) 0.0318(6) Uani 1 1 d . . . . .
N2 N 0.31720(18) 0.6352(3) 0.48543(13) 0.0306(6) Uani 1 1 d . . . . .
N3 N 0.17528(18) 0.5241(3) 0.47774(13) 0.0317(6) Uani 1 1 d . . . . .
N4 N 0.25404(18) 0.4227(4) 0.57848(13) 0.0322(6) Uani 1 1 d . . . . .
N5 N 0.29052(19) 0.2599(4) 0.67780(14) 0.0369(7) Uani 1 1 d . . . . .
N6 N 0.41166(18) 0.4197(3) 0.65056(13) 0.0305(6) Uani 1 1 d . . . . .
N7 N 0.55591(18) 0.5211(3) 0.65470(13) 0.0293(6) Uani 1 1 d . . . . .
N8 N 0.47377(18) 0.6311(3) 0.55756(12) 0.0296(6) Uani 1 1 d . . . . .
C1 C 0.3608(2) 0.7334(4) 0.44466(15) 0.0315(7) Uani 1 1 d . . . . .
C2 C 0.3054(2) 0.7810(4) 0.38628(15) 0.0332(7) Uani 1 1 d . . . . .
C3 C 0.3189(2) 0.8830(4) 0.33212(16) 0.0356(8) Uani 1 1 d . . . . .
H3 H 0.371398 0.935763 0.328157 0.043 Uiso 1 1 calc R U . . .
C4 C 0.2510(3) 0.9028(5) 0.28443(16) 0.0406(8) Uani 1 1 d . . . . .
H4 H 0.257115 0.971822 0.246981 0.049 Uiso 1 1 calc R U . . .
C5 C 0.1746(2) 0.8248(5) 0.28995(16) 0.0398(8) Uani 1 1 d . . . . .
H5 H 0.130171 0.840384 0.255806 0.048 Uiso 1 1 calc R U . . .
C6 C 0.1615(2) 0.7239(4) 0.34438(16) 0.0367(8) Uani 1 1 d . . . . .
H6 H 0.109145 0.670496 0.348022 0.044 Uiso 1 1 calc R U . . .
C7 C 0.2283(2) 0.7052(4) 0.39294(16) 0.0332(7) Uani 1 1 d . . . . .
C8 C 0.2363(2) 0.6132(4) 0.45587(15) 0.0319(7) Uani 1 1 d . . . . .
C9 C 0.1841(2) 0.4328(4) 0.53318(16) 0.0314(7) Uani 1 1 d . . . . .
C10 C 0.1207(2) 0.3223(4) 0.55296(16) 0.0341(7) Uani 1 1 d . . . . .
C11 C 0.0405(2) 0.2819(5) 0.52418(16) 0.0363(8) Uani 1 1 d . . . . .
H11 H 0.016233 0.335354 0.485279 0.044 Uiso 1 1 calc R U . . .
C12 C -0.0019(2) 0.1620(5) 0.55415(18) 0.0431(9) Uani 1 1 d . . . . .
H12 H -0.056500 0.132994 0.535311 0.052 Uiso 1 1 calc R U . . .
C13 C 0.0323(3) 0.0815(6) 0.6112(2) 0.0489(10) Uani 1 1 d . . . . .
H13 H 0.000986 -0.001194 0.630103 0.059 Uiso 1 1 calc R U . . .
C14 C 0.1115(2) 0.1205(5) 0.64083(18) 0.0445(9) Uani 1 1 d . . . . .
H14 H 0.135261 0.066392 0.679763 0.053 Uiso 1 1 calc R U . . .
C15 C 0.1548(2) 0.2426(5) 0.61096(16) 0.0365(7) Uani 1 1 d . . . . .
C16 C 0.2388(2) 0.3104(4) 0.62581(16) 0.0330(7) Uani 1 1 d . . . . .
C17 C 0.3696(2) 0.3122(4) 0.68818(16) 0.0325(7) Uani 1 1 d . . . . .
C18 C 0.4274(2) 0.2533(4) 0.74291(16) 0.0332(7) Uani 1 1 d . . . . .
C19 C 0.4161(2) 0.1424(5) 0.79424(17) 0.0392(8) Uani 1 1 d . . . . .
H19 H 0.362876 0.092789 0.798928 0.047 Uiso 1 1 calc R U . . .
C20 C 0.4857(2) 0.1082(5) 0.83776(17) 0.0410(8) Uani 1 1 d . . . . .
H20 H 0.480404 0.033221 0.873038 0.049 Uiso 1 1 calc R U . . .
C21 C 0.5638(2) 0.1822(4) 0.83078(16) 0.0362(8) Uani 1 1 d . . . . .
H21 H 0.610486 0.156069 0.861503 0.043 Uiso 1 1 calc R U . . .
C22 C 0.5750(2) 0.2927(4) 0.78015(15) 0.0306(7) Uani 1 1 d . . . . .
H22 H 0.628206 0.342693 0.775830 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5051(2) 0.3274(4) 0.73587(15) 0.0297(7) Uani 1 1 d . . . . .
C24 C 0.4942(2) 0.4324(4) 0.67699(15) 0.0289(7) Uani 1 1 d . . . . .
C25 C 0.5464(2) 0.6125(4) 0.59975(15) 0.0285(6) Uani 1 1 d . . . . .
C26 C 0.6141(2) 0.7088(4) 0.57427(15) 0.0301(7) Uani 1 1 d . . . . .
C27 C 0.6976(2) 0.7366(4) 0.59809(16) 0.0337(7) Uani 1 1 d . . . . .
H27 H 0.721225 0.686018 0.638003 0.040 Uiso 1 1 calc R U . . .
C28 C 0.7451(2) 0.8400(4) 0.56190(17) 0.0348(7) Uani 1 1 d . . . . .
H28 H 0.802027 0.861018 0.577581 0.042 Uiso 1 1 calc R U . . .
C29 C 0.7115(2) 0.9151(4) 0.50255(17) 0.0360(8) Uani 1 1 d . . . . .
H29 H 0.745791 0.985872 0.478883 0.043 Uiso 1 1 calc R U . . .
C30 C 0.6288(2) 0.8868(4) 0.47827(16) 0.0345(7) Uani 1 1 d . . . . .
H30 H 0.605845 0.935896 0.437779 0.041 Uiso 1 1 calc R U . . .
C31 C 0.5804(2) 0.7842(4) 0.51499(16) 0.0316(7) Uani 1 1 d . . . . .
C32 C 0.4922(2) 0.7319(4) 0.50581(15) 0.0298(7) Uani 1 1 d . . . . .
C33 C 0.3204(3) 0.7247(6) 0.6367(2) 0.0579(11) Uani 1 1 d . . . . .
H33A H 0.288647 0.801225 0.607274 0.069 Uiso 1 1 calc R U . . .
H33B H 0.279808 0.679955 0.668248 0.069 Uiso 1 1 calc R U . . .
C34 C 0.3875(4) 0.8127(7) 0.6795(3) 0.0739(15) Uani 1 1 d . . . . .
H34A H 0.423350 0.871640 0.649260 0.111 Uiso 1 1 calc R U . . .
H34B H 0.422700 0.738567 0.706651 0.111 Uiso 1 1 calc R U . . .
H34C H 0.360047 0.884818 0.710231 0.111 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N8 1.977(3) . ?
Cr1 N6 1.980(3) . ?
Cr1 N2 1.982(3) . ?
Cr1 N4 1.987(3) . ?
Cr1 C33 2.073(4) . ?
N1 C32 1.330(4) . ?
N1 C1 1.336(5) . ?
N2 C1 1.370(5) . ?
N2 C8 1.383(4) . ?
N3 C8 1.319(5) . ?
N3 C9 1.337(5) . ?
N4 C16 1.366(5) . ?
N4 C9 1.378(4) . ?
N5 C17 1.330(5) . ?
N5 C16 1.339(4) . ?
N6 C17 1.373(5) . ?
N6 C24 1.377(4) . ?
N7 C24 1.328(5) . ?
N7 C25 1.331(4) . ?
N8 C32 1.374(4) . ?
N8 C25 1.383(4) . ?
C1 C2 1.456(4) . ?
C2 C7 1.392(5) . ?
C2 C3 1.399(5) . ?
C3 C4 1.390(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.461(5) . ?
C9 C10 1.445(5) . ?
C10 C11 1.399(5) . ?
C10 C15 1.404(5) . ?
C11 C12 1.375(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.460(5) . ?
C17 C18 1.457(4) . ?
C18 C23 1.393(5) . ?
C18 C19 1.401(5) . ?
C19 C20 1.382(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.464(4) . ?
C25 C26 1.458(5) . ?
C26 C27 1.393(5) . ?
C26 C31 1.405(4) . ?
C27 C28 1.380(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.404(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.463(5) . ?
C33 C34 1.513(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Cr1 N6 89.38(12) . . ?
N8 Cr1 N2 88.95(11) . . ?
N6 Cr1 N2 167.32(12) . . ?
N8 Cr1 N4 167.29(12) . . ?
N6 Cr1 N4 89.30(12) . . ?
N2 Cr1 N4 89.58(12) . . ?
N8 Cr1 C33 97.69(17) . . ?
N6 Cr1 C33 95.06(17) . . ?
N2 Cr1 C33 97.62(16) . . ?
N4 Cr1 C33 95.02(17) . . ?
C32 N1 C1 122.2(3) . . ?
C1 N2 C8 108.8(3) . . ?
C1 N2 Cr1 126.0(2) . . ?
C8 N2 Cr1 125.2(2) . . ?
C8 N3 C9 123.8(3) . . ?
C16 N4 C9 108.3(3) . . ?
C16 N4 Cr1 125.7(2) . . ?
C9 N4 Cr1 125.9(2) . . ?
C17 N5 C16 122.2(3) . . ?
C17 N6 C24 109.1(3) . . ?
C17 N6 Cr1 125.5(2) . . ?
C24 N6 Cr1 125.3(2) . . ?
C24 N7 C25 123.4(3) . . ?
C32 N8 C25 108.0(3) . . ?
C32 N8 Cr1 125.7(2) . . ?
C25 N8 Cr1 125.9(2) . . ?
N1 C1 N2 128.0(3) . . ?
N1 C1 C2 122.8(3) . . ?
N2 C1 C2 109.2(3) . . ?
C7 C2 C3 122.2(3) . . ?
C7 C2 C1 106.6(3) . . ?
C3 C2 C1 131.2(4) . . ?
C4 C3 C2 116.1(4) . . ?
C4 C3 H3 121.9 . . ?
C2 C3 H3 121.9 . . ?
C5 C4 C3 121.9(3) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 117.0(4) . . ?
C7 C6 H6 121.5 . . ?
C5 C6 H6 121.5 . . ?
C6 C7 C2 121.1(3) . . ?
C6 C7 C8 131.7(4) . . ?
C2 C7 C8 107.2(3) . . ?
N3 C8 N2 128.0(3) . . ?
N3 C8 C7 123.7(3) . . ?
N2 C8 C7 108.2(3) . . ?
N3 C9 N4 126.9(3) . . ?
N3 C9 C10 123.9(3) . . ?
N4 C9 C10 109.1(3) . . ?
C11 C10 C15 120.0(4) . . ?
C11 C10 C9 132.7(3) . . ?
C15 C10 C9 107.2(3) . . ?
C12 C11 C10 117.7(3) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
C11 C12 C13 122.3(3) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 117.1(4) . . ?
C13 C14 H14 121.4 . . ?
C15 C14 H14 121.4 . . ?
C14 C15 C10 121.9(3) . . ?
C14 C15 C16 132.4(3) . . ?
C10 C15 C16 105.6(3) . . ?
N5 C16 N4 128.2(3) . . ?
N5 C16 C15 122.0(3) . . ?
N4 C16 C15 109.7(3) . . ?
N5 C17 N6 128.4(3) . . ?
N5 C17 C18 122.6(3) . . ?
N6 C17 C18 108.9(3) . . ?
C23 C18 C19 121.9(3) . . ?
C23 C18 C17 106.7(3) . . ?
C19 C18 C17 131.4(3) . . ?
C20 C19 C18 117.1(3) . . ?
C20 C19 H19 121.4 . . ?
C18 C19 H19 121.4 . . ?
C19 C20 C21 121.2(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 121.8(3) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 117.4(3) . . ?
C21 C22 H22 121.3 . . ?
C23 C22 H22 121.3 . . ?
C18 C23 C22 120.7(3) . . ?
C18 C23 C24 107.0(3) . . ?
C22 C23 C24 132.3(3) . . ?
N7 C24 N6 128.1(3) . . ?
N7 C24 C23 123.6(3) . . ?
N6 C24 C23 108.3(3) . . ?
N7 C25 N8 126.9(3) . . ?
N7 C25 C26 123.9(3) . . ?
N8 C25 C26 109.2(3) . . ?
C27 C26 C31 120.3(3) . . ?
C27 C26 C25 132.8(3) . . ?
C31 C26 C25 106.9(3) . . ?
C28 C27 C26 117.9(3) . . ?
C28 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
C27 C28 C29 121.9(3) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 117.9(3) . . ?
C29 C30 H30 121.0 . . ?
C31 C30 H30 121.0 . . ?
C30 C31 C26 121.6(3) . . ?
C30 C31 C32 132.5(3) . . ?
C26 C31 C32 105.9(3) . . ?
N1 C32 N8 128.3(3) . . ?
N1 C32 C31 121.7(3) . . ?
N8 C32 C31 109.9(3) . . ?
C34 C33 Cr1 117.8(4) . . ?
C34 C33 H33A 107.9 . . ?
Cr1 C33 H33A 107.9 . . ?
C34 C33 H33B 107.9 . . ?
Cr1 C33 H33B 107.9 . . ?
H33A C33 H33B 107.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_refine_diff_density_rms         0.110

