# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_klat943a
_database_code_depnum_ccdc_archive 'CCDC 1058333'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H112 B2 Cr2 N14 O4'
_chemical_formula_weight         1267.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.552(4)
_cell_length_b                   12.156(6)
_cell_length_c                   17.626(7)
_cell_angle_alpha                77.672(10)
_cell_angle_beta                 75.089(7)
_cell_angle_gamma                66.894(7)
_cell_volume                     1804.5(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1003
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      21.04

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    0.354
_shelx_estimated_absorpt_T_min   0.868
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8677
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 836.6
_diffrn_reflns_number            25103
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.836
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8979
_reflns_number_gt                6214
_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. 
;

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1396P)²+1.2238P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8979
_refine_ls_number_parameters     385
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0799
_refine_ls_wR_factor_ref         0.2506
_refine_ls_wR_factor_gt          0.2201
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.10958(6) 0.02830(4) 0.35895(3) 0.02853(17) Uani 1 1 d . . . . .
B1 B 0.2594(4) 0.0616(3) 0.1773(2) 0.0324(7) Uani 1 1 d . . . . .
H1 H 0.322(4) 0.070(3) 0.111(2) 0.039 Uiso 1 1 d . U . . .
N1 N 0.1870(3) 0.1772(2) 0.29415(15) 0.0313(6) Uani 1 1 d . . . . .
N2 N 0.2518(3) 0.1668(2) 0.21527(15) 0.0314(6) Uani 1 1 d . . . . .
N3 N 0.3216(3) -0.0978(2) 0.29527(15) 0.0316(6) Uani 1 1 d . . . . .
N4 N 0.3606(3) -0.0589(2) 0.21653(15) 0.0325(6) Uani 1 1 d . . . . .
N5 N 0.0045(3) 0.0467(3) 0.25803(16) 0.0330(6) Uani 1 1 d . . . . .
N6 N 0.0960(3) 0.0619(3) 0.18503(16) 0.0345(6) Uani 1 1 d . . . . .
N7 N 0.0262(3) 0.0077(2) 0.46493(15) 0.0294(5) Uani 1 1 d . . . . .
C1 C 0.1971(4) 0.2781(3) 0.3079(2) 0.0392(8) Uani 1 1 d . . . . .
C2 C 0.2678(5) 0.3315(3) 0.2385(2) 0.0482(9) Uani 1 1 d . . . . .
H2A H 0.2882 0.4038 0.2319 0.058 Uiso 1 1 calc R U . . .
C3 C 0.3016(4) 0.2583(3) 0.1816(2) 0.0407(8) Uani 1 1 d . . . . .
C4 C 0.1318(6) 0.3264(4) 0.3868(2) 0.0536(10) Uani 1 1 d . . . . .
C5 C -0.0427(7) 0.3676(8) 0.4006(4) 0.123(3) Uani 1 1 d . . . . .
H5A H -0.0735 0.2980 0.4056 0.185 Uiso 1 1 calc R U . . .
H5B H -0.0801 0.4259 0.3558 0.185 Uiso 1 1 calc R U . . .
H5C H -0.0879 0.4057 0.4493 0.185 Uiso 1 1 calc R U . . .
C6 C 0.1840(12) 0.4318(6) 0.3851(4) 0.137(4) Uani 1 1 d . . . . .
H6A H 0.2968 0.4065 0.3672 0.206 Uiso 1 1 calc R U . . .
H6B H 0.1557 0.4555 0.4383 0.206 Uiso 1 1 calc R U . . .
H6C H 0.1330 0.5004 0.3486 0.206 Uiso 1 1 calc R U . . .
C7 C 0.1909(7) 0.2334(5) 0.4528(3) 0.0745(15) Uani 1 1 d . . . . .
H7A H 0.1580 0.1652 0.4565 0.112 Uiso 1 1 calc R U . . .
H7B H 0.1492 0.2685 0.5026 0.112 Uiso 1 1 calc R U . . .
H7C H 0.3045 0.2052 0.4424 0.112 Uiso 1 1 calc R U . . .
C8 C 0.3800(6) 0.2734(4) 0.0966(2) 0.0582(11) Uani 1 1 d . . . . .
H8A H 0.4711 0.2007 0.0853 0.087 Uiso 1 1 calc R U . . .
H8B H 0.4126 0.3431 0.0867 0.087 Uiso 1 1 calc R U . . .
H8C H 0.3075 0.2863 0.0622 0.087 Uiso 1 1 calc R U . . .
C9 C 0.4306(4) -0.2053(3) 0.3098(2) 0.0408(8) Uani 1 1 d . . . . .
C10 C 0.5406(5) -0.2352(4) 0.2406(2) 0.0497(10) Uani 1 1 d . . . . .
H10A H 0.6305 -0.3061 0.2345 0.060 Uiso 1 1 calc R U . . .
C11 C 0.4916(4) -0.1408(3) 0.1831(2) 0.0425(8) Uani 1 1 d . . . . .
C12 C 0.4284(5) -0.2826(4) 0.3894(2) 0.0537(10) Uani 1 1 d . . . . .
C13 C 0.2875(11) -0.3187(7) 0.4095(4) 0.127(3) Uani 1 1 d . . . . .
H13A H 0.1942 -0.2463 0.4064 0.190 Uiso 1 1 calc R U . . .
H13B H 0.2796 -0.3618 0.4632 0.190 Uiso 1 1 calc R U . . .
H13C H 0.2974 -0.3713 0.3718 0.190 Uiso 1 1 calc R U . . .
C14 C 0.4158(7) -0.2139(5) 0.4544(3) 0.0768(15) Uani 1 1 d . . . . .
H14A H 0.3242 -0.1396 0.4544 0.115 Uiso 1 1 calc R U . . .
H14B H 0.5089 -0.1936 0.4453 0.115 Uiso 1 1 calc R U . . .
H14C H 0.4059 -0.2639 0.5056 0.115 Uiso 1 1 calc R U . . .
C15 C 0.5796(10) -0.3920(6) 0.3864(4) 0.162(5) Uani 1 1 d . . . . .
H15A H 0.6654 -0.3681 0.3538 0.243 Uiso 1 1 calc R U . . .
H15B H 0.5705 -0.4549 0.3633 0.243 Uiso 1 1 calc R U . . .
H15C H 0.5996 -0.4232 0.4401 0.243 Uiso 1 1 calc R U . . .
C16 C 0.5689(6) -0.1257(4) 0.0983(3) 0.0658(13) Uani 1 1 d . . . . .
H16A H 0.4943 -0.1084 0.0642 0.099 Uiso 1 1 calc R U . . .
H16B H 0.6566 -0.2001 0.0861 0.099 Uiso 1 1 calc R U . . .
H16C H 0.6065 -0.0588 0.0889 0.099 Uiso 1 1 calc R U . . .
C17 C -0.1283(4) 0.0484(3) 0.2442(2) 0.0395(8) Uani 1 1 d . . . . .
C18 C -0.1210(5) 0.0652(4) 0.1622(2) 0.0466(9) Uani 1 1 d . . . . .
H18A H -0.1991 0.0697 0.1362 0.056 Uiso 1 1 calc R U . . .
C19 C 0.0192(4) 0.0738(4) 0.1273(2) 0.0420(8) Uani 1 1 d . . . . .
C20 C -0.2593(5) 0.0341(5) 0.3101(3) 0.0627(13) Uani 1 1 d . . . . .
C21 C -0.2018(8) -0.0864(8) 0.3601(4) 0.133(4) Uani 1 1 d . . . . .
H21A H -0.1185 -0.0890 0.3841 0.200 Uiso 1 1 calc R U . . .
H21B H -0.1623 -0.1512 0.3267 0.200 Uiso 1 1 calc R U . . .
H21C H -0.2875 -0.0969 0.4019 0.200 Uiso 1 1 calc R U . . .
C22 C -0.3189(7) 0.1364(9) 0.3598(4) 0.133(4) Uani 1 1 d . . . . .
H22A H -0.2310 0.1505 0.3694 0.199 Uiso 1 1 calc R U . . .
H22B H -0.3804 0.1152 0.4106 0.199 Uiso 1 1 calc R U . . .
H22C H -0.3840 0.2098 0.3318 0.199 Uiso 1 1 calc R U . . .
C23 C -0.3937(5) 0.0388(5) 0.2753(3) 0.0709(14) Uani 1 1 d . . . . .
H23A H -0.3601 -0.0309 0.2468 0.106 Uiso 1 1 calc R U . . .
H23B H -0.4249 0.1132 0.2387 0.106 Uiso 1 1 calc R U . . .
H23C H -0.4818 0.0372 0.3182 0.106 Uiso 1 1 calc R U . . .
C24 C 0.0879(6) 0.0918(5) 0.0415(2) 0.0622(12) Uani 1 1 d . . . . .
H24A H 0.0113 0.1037 0.0099 0.093 Uiso 1 1 calc R U . . .
H24B H 0.1798 0.0207 0.0279 0.093 Uiso 1 1 calc R U . . .
H24C H 0.1177 0.1630 0.0304 0.093 Uiso 1 1 calc R U . . .
O1 O 0.7618(12) 0.3005(10) 0.9461(4) 0.278(5) Uani 1 1 d G U . A 1
C25 C 0.8751(11) 0.3644(7) 0.9005(5) 0.159(4) Uani 1 1 d G U . A 1
H25A H 0.8198 0.4516 0.8862 0.191 Uiso 1 1 calc R U . A 1
H25B H 0.9537 0.3537 0.9313 0.191 Uiso 1 1 calc R U . A 1
C26 C 0.9487(9) 0.2984(7) 0.8268(5) 0.180(4) Uani 1 1 d G U . A 1
H26A H 0.9818 0.3520 0.7812 0.215 Uiso 1 1 calc R U . A 1
H26B H 1.0404 0.2260 0.8367 0.215 Uiso 1 1 calc R U . A 1
C27 C 0.8310(11) 0.2644(7) 0.8112(5) 0.175(4) Uani 1 1 d G U . A 1
H27A H 0.7929 0.3148 0.7634 0.210 Uiso 1 1 calc R U . A 1
H27B H 0.8755 0.1790 0.8015 0.210 Uiso 1 1 calc R U . A 1
C28 C 0.7040(10) 0.2806(9) 0.8784(7) 0.237(6) Uani 1 1 d G U . A 1
H28A H 0.6743 0.2084 0.8933 0.284 Uiso 1 1 calc R U . A 1
H28B H 0.6126 0.3513 0.8657 0.284 Uiso 1 1 calc R U . A 1
O2 O 0.8386(11) 0.4987(10) 0.0657(5) 0.303(6) Uani 1 1 d G U . B 2
C29 C 0.6667(9) 0.5235(7) 0.1035(5) 0.175(4) Uani 1 1 d G U . B 2
H29A H 0.6177 0.6018 0.1249 0.210 Uiso 1 1 calc R U . B 2
H29B H 0.6076 0.5223 0.0653 0.210 Uiso 1 1 calc R U . B 2
C30 C 0.6783(9) 0.4175(7) 0.1700(5) 0.162(4) Uani 1 1 d G U . B 2
H30A H 0.5896 0.4403 0.2146 0.195 Uiso 1 1 calc R U . B 2
H30B H 0.6782 0.3471 0.1503 0.195 Uiso 1 1 calc R U . B 2
C31 C 0.8224(10) 0.3890(6) 0.1951(4) 0.148(3) Uani 1 1 d G U . B 2
H31A H 0.8008 0.4144 0.2480 0.177 Uiso 1 1 calc R U . B 2
H31B H 0.8798 0.3009 0.1991 0.177 Uiso 1 1 calc R U . B 2
C32 C 0.9149(9) 0.4506(9) 0.1387(6) 0.241(6) Uani 1 1 d G U . B 2
H32A H 1.0228 0.3944 0.1243 0.290 Uiso 1 1 calc R U . B 2
H32B H 0.9168 0.5179 0.1611 0.290 Uiso 1 1 calc R U . B 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 N7 1.838(3) . ?
Cr1 N5 2.190(3) . ?
Cr1 N3 2.200(3) . ?
Cr1 N1 2.205(3) . ?
B1 N6 1.530(5) . ?
B1 N2 1.535(4) . ?
B1 N4 1.536(5) . ?
N1 C1 1.344(4) . ?
N1 N2 1.379(4) . ?
N2 C3 1.343(4) . ?
N3 C9 1.335(4) . ?
N3 N4 1.372(4) . ?
N4 C11 1.342(4) . ?
N5 C17 1.344(4) . ?
N5 N6 1.378(4) . ?
N6 C19 1.354(4) . ?
N7 N7 1.213(5) 2_556 ?
C1 C2 1.398(5) . ?
C1 C4 1.511(5) . ?
C2 C3 1.375(5) . ?
C3 C8 1.502(5) . ?
C4 C7 1.491(7) . ?
C4 C5 1.509(8) . ?
C4 C6 1.538(6) . ?
C9 C10 1.399(5) . ?
C9 C12 1.513(5) . ?
C10 C11 1.374(5) . ?
C11 C16 1.495(5) . ?
C12 C13 1.511(8) . ?
C12 C14 1.510(7) . ?
C12 C15 1.530(7) . ?
C17 C18 1.402(5) . ?
C17 C20 1.511(5) . ?
C18 C19 1.357(5) . ?
C19 C24 1.491(5) . ?
C20 C21 1.513(8) . ?
C20 C22 1.515(9) . ?
C20 C23 1.536(5) . ?
O1 C28 1.5350 . ?
O1 C25 1.5388 . ?
C25 C26 1.5349 . ?
C26 C27 1.4433 . ?
C27 C28 1.4432 . ?
O2 C32 1.5350 . ?
O2 C29 1.5387 . ?
C29 C30 1.5350 . ?
C30 C31 1.4433 . ?
C31 C32 1.4433 . ?

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
N7 Cr1 N5 128.14(11) . . ?
N7 Cr1 N3 126.29(11) . . ?
N5 Cr1 N3 86.49(10) . . ?
N7 Cr1 N1 127.05(11) . . ?
N5 Cr1 N1 86.90(10) . . ?
N3 Cr1 N1 88.48(10) . . ?
N6 B1 N2 110.1(3) . . ?
N6 B1 N4 110.1(3) . . ?
N2 B1 N4 110.3(3) . . ?
C1 N1 N2 105.8(3) . . ?
C1 N1 Cr1 139.5(2) . . ?
N2 N1 Cr1 114.62(19) . . ?
C3 N2 N1 110.4(3) . . ?
C3 N2 B1 128.7(3) . . ?
N1 N2 B1 120.9(2) . . ?
C9 N3 N4 106.5(3) . . ?
C9 N3 Cr1 139.1(2) . . ?
N4 N3 Cr1 114.43(19) . . ?
C11 N4 N3 110.1(3) . . ?
C11 N4 B1 128.3(3) . . ?
N3 N4 B1 121.6(3) . . ?
C17 N5 N6 106.5(3) . . ?
C17 N5 Cr1 138.9(2) . . ?
N6 N5 Cr1 114.63(19) . . ?
C19 N6 N5 109.6(3) . . ?
C19 N6 B1 129.0(3) . . ?
N5 N6 B1 121.4(2) . . ?
N7 N7 Cr1 178.8(3) 2_556 . ?
N1 C1 C2 109.9(3) . . ?
N1 C1 C4 123.1(3) . . ?
C2 C1 C4 126.9(3) . . ?
C3 C2 C1 106.0(3) . . ?
N2 C3 C2 107.8(3) . . ?
N2 C3 C8 124.2(3) . . ?
C2 C3 C8 128.0(3) . . ?
C7 C4 C5 110.1(5) . . ?
C7 C4 C1 111.7(4) . . ?
C5 C4 C1 108.1(4) . . ?
C7 C4 C6 107.0(5) . . ?
C5 C4 C6 111.0(6) . . ?
C1 C4 C6 109.0(4) . . ?
N3 C9 C10 109.8(3) . . ?
N3 C9 C12 123.8(3) . . ?
C10 C9 C12 126.4(3) . . ?
C11 C10 C9 105.7(3) . . ?
N4 C11 C10 107.9(3) . . ?
N4 C11 C16 124.1(3) . . ?
C10 C11 C16 127.9(4) . . ?
C13 C12 C14 107.1(5) . . ?
C13 C12 C9 109.1(4) . . ?
C14 C12 C9 111.4(4) . . ?
C13 C12 C15 112.1(6) . . ?
C14 C12 C15 108.1(5) . . ?
C9 C12 C15 109.1(4) . . ?
N5 C17 C18 109.2(3) . . ?
N5 C17 C20 122.5(3) . . ?
C18 C17 C20 128.4(3) . . ?
C19 C18 C17 106.7(3) . . ?
N6 C19 C18 108.1(3) . . ?
N6 C19 C24 122.4(3) . . ?
C18 C19 C24 129.5(3) . . ?
C17 C20 C21 109.4(4) . . ?
C17 C20 C22 109.6(4) . . ?
C21 C20 C22 110.7(6) . . ?
C17 C20 C23 110.1(3) . . ?
C21 C20 C23 108.9(4) . . ?
C22 C20 C23 108.2(4) . . ?
C28 O1 C25 101.5 . . ?
C26 C25 O1 101.5 . . ?
C27 C26 C25 106.4 . . ?
C28 C27 C26 109.5 . . ?
C27 C28 O1 106.4 . . ?
C32 O2 C29 101.5 . . ?
C30 C29 O2 101.5 . . ?
C31 C30 C29 106.4 . . ?
C32 C31 C30 109.5 . . ?
C31 C32 O2 106.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C3 0.6(4) . . . . ?
Cr1 N1 N2 C3 -177.2(2) . . . . ?
C1 N1 N2 B1 -179.3(3) . . . . ?
Cr1 N1 N2 B1 2.9(3) . . . . ?
N6 B1 N2 C3 -120.9(4) . . . . ?
N4 B1 N2 C3 117.4(4) . . . . ?
N6 B1 N2 N1 59.0(4) . . . . ?
N4 B1 N2 N1 -62.8(4) . . . . ?
C9 N3 N4 C11 0.0(4) . . . . ?
Cr1 N3 N4 C11 179.4(2) . . . . ?
C9 N3 N4 B1 178.8(3) . . . . ?
Cr1 N3 N4 B1 -1.8(3) . . . . ?
N6 B1 N4 C11 119.1(4) . . . . ?
N2 B1 N4 C11 -119.1(4) . . . . ?
N6 B1 N4 N3 -59.4(4) . . . . ?
N2 B1 N4 N3 62.3(4) . . . . ?
C17 N5 N6 C19 0.5(4) . . . . ?
Cr1 N5 N6 C19 -179.2(2) . . . . ?
C17 N5 N6 B1 -178.5(3) . . . . ?
Cr1 N5 N6 B1 1.8(4) . . . . ?
N2 B1 N6 C19 118.8(4) . . . . ?
N4 B1 N6 C19 -119.3(4) . . . . ?
N2 B1 N6 N5 -62.4(4) . . . . ?
N4 B1 N6 N5 59.5(4) . . . . ?
N2 N1 C1 C2 -0.1(4) . . . . ?
Cr1 N1 C1 C2 176.8(3) . . . . ?
N2 N1 C1 C4 176.9(3) . . . . ?
Cr1 N1 C1 C4 -6.2(6) . . . . ?
N1 C1 C2 C3 -0.4(5) . . . . ?
C4 C1 C2 C3 -177.2(4) . . . . ?
N1 N2 C3 C2 -0.8(4) . . . . ?
B1 N2 C3 C2 179.0(3) . . . . ?
N1 N2 C3 C8 179.1(4) . . . . ?
B1 N2 C3 C8 -1.0(6) . . . . ?
C1 C2 C3 N2 0.8(5) . . . . ?
C1 C2 C3 C8 -179.2(4) . . . . ?
N1 C1 C4 C7 54.0(6) . . . . ?
C2 C1 C4 C7 -129.6(5) . . . . ?
N1 C1 C4 C5 -67.2(6) . . . . ?
C2 C1 C4 C5 109.2(6) . . . . ?
N1 C1 C4 C6 172.0(5) . . . . ?
C2 C1 C4 C6 -11.6(7) . . . . ?
N4 N3 C9 C10 0.4(4) . . . . ?
Cr1 N3 C9 C10 -178.8(3) . . . . ?
N4 N3 C9 C12 -177.5(4) . . . . ?
Cr1 N3 C9 C12 3.3(6) . . . . ?
N3 C9 C10 C11 -0.6(5) . . . . ?
C12 C9 C10 C11 177.3(4) . . . . ?
N3 N4 C11 C10 -0.3(4) . . . . ?
B1 N4 C11 C10 -179.0(3) . . . . ?
N3 N4 C11 C16 -178.5(4) . . . . ?
B1 N4 C11 C16 2.8(6) . . . . ?
C9 C10 C11 N4 0.6(5) . . . . ?
C9 C10 C11 C16 178.6(4) . . . . ?
N3 C9 C12 C13 63.3(6) . . . . ?
C10 C9 C12 C13 -114.2(6) . . . . ?
N3 C9 C12 C14 -54.6(6) . . . . ?
C10 C9 C12 C14 127.8(5) . . . . ?
N3 C9 C12 C15 -173.9(6) . . . . ?
C10 C9 C12 C15 8.5(8) . . . . ?
N6 N5 C17 C18 -0.2(4) . . . . ?
Cr1 N5 C17 C18 179.4(3) . . . . ?
N6 N5 C17 C20 179.9(4) . . . . ?
Cr1 N5 C17 C20 -0.4(6) . . . . ?
N5 C17 C18 C19 -0.1(5) . . . . ?
C20 C17 C18 C19 179.7(4) . . . . ?
N5 N6 C19 C18 -0.6(4) . . . . ?
B1 N6 C19 C18 178.3(3) . . . . ?
N5 N6 C19 C24 179.9(4) . . . . ?
B1 N6 C19 C24 -1.2(6) . . . . ?
C17 C18 C19 N6 0.4(5) . . . . ?
C17 C18 C19 C24 179.9(4) . . . . ?
N5 C17 C20 C21 -59.9(6) . . . . ?
C18 C17 C20 C21 120.3(5) . . . . ?
N5 C17 C20 C22 61.6(6) . . . . ?
C18 C17 C20 C22 -118.2(5) . . . . ?
N5 C17 C20 C23 -179.5(4) . . . . ?
C18 C17 C20 C23 0.7(7) . . . . ?
C28 O1 C25 C26 -37.4 . . . . ?
O1 C25 C26 C27 31.5 . . . . ?
C25 C26 C27 C28 -12.4 . . . . ?
C26 C27 C28 O1 -12.3 . . . . ?
C25 O1 C28 C27 31.5 . . . . ?
C32 O2 C29 C30 -37.4 . . . . ?
O2 C29 C30 C31 31.5 . . . . ?
C29 C30 C31 C32 -12.4 . . . . ?
C30 C31 C32 O2 -12.4 . . . . ?
C29 O2 C32 C31 31.5 . . . . ?

_refine_diff_density_max         0.982
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_klat982
_database_code_depnum_ccdc_archive 'CCDC 1058334'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H55 B Cr N7'
_chemical_formula_weight         624.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.976(2)
_cell_length_b                   15.479(3)
_cell_length_c                   21.013(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.879(4)
_cell_angle_gamma                90
_cell_volume                     3544.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1018
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      19.68

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             1348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.429
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.192
_exptl_absorpt_coefficient_mu    0.355
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8625
_exptl_absorpt_correction_T_max  0.9349
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 836.6
_diffrn_reflns_number            29706
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.952
_diffrn_reflns_theta_max         28.329
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8691
_reflns_number_gt                5048
_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. 
;

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8691
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1538
_refine_ls_wR_factor_gt          0.1297
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.08306(3) 0.15834(3) 0.16603(2) 0.02870(13) Uani 1 1 d . . . . .
B1 B -0.1727(3) 0.2225(2) 0.09969(15) 0.0328(7) Uani 1 1 d . . . . .
H1 H -0.260(2) 0.2460(16) 0.0751(12) 0.039 Uiso 1 1 d . U . . .
N1 N -0.05637(18) 0.08133(13) 0.11436(10) 0.0318(5) Uani 1 1 d . . . . .
N2 N -0.16403(18) 0.12391(14) 0.09355(10) 0.0335(5) Uani 1 1 d . . . . .
N3 N 0.05163(17) 0.25311(13) 0.09099(10) 0.0298(5) Uani 1 1 d . . . . .
N4 N -0.06955(18) 0.26787(13) 0.06857(10) 0.0318(5) Uani 1 1 d . . . . .
N5 N -0.06164(18) 0.21650(13) 0.21263(10) 0.0314(5) Uani 1 1 d . . . . .
N6 N -0.15950(18) 0.24726(13) 0.17136(10) 0.0314(5) Uani 1 1 d . . . . .
N7 N 0.22150(18) 0.12659(13) 0.20203(10) 0.0307(5) Uani 1 1 d . . . . .
C1 C -0.0792(2) -0.00336(17) 0.10324(12) 0.0327(6) Uani 1 1 d . . . . .
C2 C -0.2009(2) -0.01389(18) 0.07636(13) 0.0403(7) Uani 1 1 d . . . . .
H2A H -0.2409 -0.0669 0.0644 0.048 Uiso 1 1 calc R U . . .
C3 C -0.2515(2) 0.06713(19) 0.07054(13) 0.0386(7) Uani 1 1 d . . . . .
C4 C 0.0190(3) -0.07228(17) 0.11650(13) 0.0372(6) Uani 1 1 d . . . . .
C5 C 0.0590(3) -0.07904(19) 0.18850(14) 0.0500(8) Uani 1 1 d . . . . .
H5A H 0.0935 -0.0237 0.2045 0.075 Uiso 1 1 calc R U . . .
H5B H 0.1212 -0.1244 0.1966 0.075 Uiso 1 1 calc R U . . .
H5C H -0.0121 -0.0934 0.2106 0.075 Uiso 1 1 calc R U . . .
C6 C 0.1282(3) -0.04931(19) 0.08091(14) 0.0467(8) Uani 1 1 d . . . . .
H6A H 0.1633 0.0058 0.0970 0.070 Uiso 1 1 calc R U . . .
H6B H 0.1007 -0.0443 0.0349 0.070 Uiso 1 1 calc R U . . .
H6C H 0.1906 -0.0947 0.0880 0.070 Uiso 1 1 calc R U . . .
C7 C -0.0325(3) -0.15993(18) 0.09148(18) 0.0599(9) Uani 1 1 d . . . . .
H7A H -0.0567 -0.1563 0.0451 0.090 Uiso 1 1 calc R U . . .
H7B H -0.1042 -0.1748 0.1129 0.090 Uiso 1 1 calc R U . . .
H7C H 0.0306 -0.2045 0.1005 0.090 Uiso 1 1 calc R U . . .
C8 C -0.3780(2) 0.0930(2) 0.04259(17) 0.0570(9) Uani 1 1 d . . . . .
H8A H -0.4254 0.0413 0.0287 0.086 Uiso 1 1 calc R U . . .
H8B H -0.3729 0.1310 0.0057 0.086 Uiso 1 1 calc R U . . .
H8C H -0.4185 0.1237 0.0750 0.086 Uiso 1 1 calc R U . . .
C9 C 0.1176(2) 0.30799(16) 0.05925(12) 0.0289(6) Uani 1 1 d . . . . .
C10 C 0.0388(2) 0.35753(16) 0.01724(13) 0.0351(6) Uani 1 1 d . . . . .
H10A H 0.0615 0.4012 -0.0109 0.042 Uiso 1 1 calc R U . . .
C11 C -0.0781(2) 0.33110(16) 0.02430(12) 0.0339(6) Uani 1 1 d . . . . .
C12 C 0.2564(2) 0.31274(16) 0.07056(13) 0.0334(6) Uani 1 1 d . . . . .
C13 C 0.3021(3) 0.3789(2) 0.02496(17) 0.0593(9) Uani 1 1 d . . . . .
H13A H 0.2729 0.3629 -0.0194 0.089 Uiso 1 1 calc R U . . .
H13B H 0.3920 0.3800 0.0308 0.089 Uiso 1 1 calc R U . . .
H13C H 0.2706 0.4362 0.0342 0.089 Uiso 1 1 calc R U . . .
C14 C 0.2947(2) 0.34119(18) 0.13991(15) 0.0445(7) Uani 1 1 d . . . . .
H14A H 0.2586 0.3977 0.1471 0.067 Uiso 1 1 calc R U . . .
H14B H 0.3844 0.3453 0.1477 0.067 Uiso 1 1 calc R U . . .
H14C H 0.2658 0.2987 0.1693 0.067 Uiso 1 1 calc R U . . .
C15 C 0.3130(2) 0.22499(17) 0.05785(14) 0.0430(7) Uani 1 1 d . . . . .
H15A H 0.2886 0.2082 0.0132 0.064 Uiso 1 1 calc R U . . .
H15B H 0.2839 0.1816 0.0864 0.064 Uiso 1 1 calc R U . . .
H15C H 0.4026 0.2290 0.0658 0.064 Uiso 1 1 calc R U . . .
C16 C -0.1979(3) 0.3631(2) -0.00932(15) 0.0509(8) Uani 1 1 d . . . . .
H16A H -0.2464 0.3140 -0.0277 0.076 Uiso 1 1 calc R U . . .
H16B H -0.1823 0.4030 -0.0436 0.076 Uiso 1 1 calc R U . . .
H16C H -0.2434 0.3932 0.0214 0.076 Uiso 1 1 calc R U . . .
C17 C -0.0804(2) 0.24437(17) 0.27128(13) 0.0334(6) Uani 1 1 d . . . . .
C18 C -0.1866(2) 0.29337(18) 0.26727(13) 0.0383(7) Uani 1 1 d . . . . .
H18A H -0.2200 0.3210 0.3016 0.046 Uiso 1 1 calc R U . . .
C19 C -0.2342(2) 0.29413(18) 0.20365(14) 0.0369(7) Uani 1 1 d . . . . .
C20 C 0.0056(3) 0.22108(18) 0.33110(13) 0.0397(7) Uani 1 1 d . . . . .
C21 C -0.0482(3) 0.2563(2) 0.39036(14) 0.0633(10) Uani 1 1 d . . . . .
H21A H -0.0571 0.3192 0.3868 0.095 Uiso 1 1 calc R U . . .
H21B H 0.0070 0.2421 0.4291 0.095 Uiso 1 1 calc R U . . .
H21C H -0.1288 0.2301 0.3929 0.095 Uiso 1 1 calc R U . . .
C22 C 0.0150(3) 0.12222(19) 0.33640(15) 0.0524(8) Uani 1 1 d . . . . .
H22A H 0.0501 0.0992 0.2991 0.079 Uiso 1 1 calc R U . . .
H22B H -0.0669 0.0977 0.3378 0.079 Uiso 1 1 calc R U . . .
H22C H 0.0680 0.1067 0.3756 0.079 Uiso 1 1 calc R U . . .
C23 C 0.1311(2) 0.26190(19) 0.32840(14) 0.0437(7) Uani 1 1 d . . . . .
H23A H 0.1655 0.2411 0.2903 0.066 Uiso 1 1 calc R U . . .
H23B H 0.1859 0.2460 0.3669 0.066 Uiso 1 1 calc R U . . .
H23C H 0.1226 0.3249 0.3263 0.066 Uiso 1 1 calc R U . . .
C24 C -0.3463(2) 0.3393(2) 0.17187(16) 0.0531(8) Uani 1 1 d . . . . .
H24A H -0.3230 0.3780 0.1385 0.080 Uiso 1 1 calc R U . . .
H24B H -0.3839 0.3730 0.2038 0.080 Uiso 1 1 calc R U . . .
H24C H -0.4051 0.2964 0.1525 0.080 Uiso 1 1 calc R U . . .
C25 C 0.3397(2) 0.09766(15) 0.23358(12) 0.0289(6) Uani 1 1 d . . . . .
C26 C 0.3948(2) 0.02925(18) 0.19242(14) 0.0416(7) Uani 1 1 d . . . . .
H26A H 0.4061 0.0543 0.1502 0.050 Uiso 1 1 calc R U . . .
H26B H 0.3378 -0.0203 0.1852 0.050 Uiso 1 1 calc R U . . .
C27 C 0.4308(2) 0.17245(17) 0.24485(14) 0.0412(7) Uani 1 1 d . . . . .
H27A H 0.3967 0.2172 0.2714 0.049 Uiso 1 1 calc R U . . .
H27B H 0.4432 0.1989 0.2032 0.049 Uiso 1 1 calc R U . . .
C28 C 0.3234(2) 0.05733(17) 0.29852(13) 0.0366(6) Uani 1 1 d . . . . .
H28A H 0.2649 0.0086 0.2921 0.044 Uiso 1 1 calc R U . . .
H28B H 0.2889 0.1009 0.3259 0.044 Uiso 1 1 calc R U . . .
C29 C 0.4470(2) 0.02459(17) 0.33237(13) 0.0386(7) Uani 1 1 d . . . . .
H29A H 0.4343 -0.0019 0.3745 0.046 Uiso 1 1 calc R U . . .
C30 C 0.5002(3) -0.04253(18) 0.29041(14) 0.0478(8) Uani 1 1 d . . . . .
H30A H 0.5794 -0.0640 0.3122 0.057 Uiso 1 1 calc R U . . .
H30B H 0.4433 -0.0922 0.2833 0.057 Uiso 1 1 calc R U . . .
C31 C 0.5197(3) -0.0022(2) 0.22626(15) 0.0499(8) Uani 1 1 d . . . . .
H31A H 0.5552 -0.0462 0.1989 0.060 Uiso 1 1 calc R U . . .
C32 C 0.6072(3) 0.0751(2) 0.23694(16) 0.0565(9) Uani 1 1 d . . . . .
H32A H 0.6881 0.0555 0.2578 0.068 Uiso 1 1 calc R U . . .
H32B H 0.6189 0.1015 0.1952 0.068 Uiso 1 1 calc R U . . .
C33 C 0.5544(2) 0.14091(19) 0.27870(15) 0.0459(8) Uani 1 1 d . . . . .
H33A H 0.6120 0.1910 0.2859 0.055 Uiso 1 1 calc R U . . .
C34 C 0.5346(2) 0.10095(19) 0.34347(14) 0.0453(7) Uani 1 1 d . . . . .
H34A H 0.6142 0.0813 0.3660 0.054 Uiso 1 1 calc R U . . .
H34B H 0.4999 0.1447 0.3705 0.054 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 N7 1.687(2) . ?
Cr1 N1 2.132(2) . ?
Cr1 N3 2.151(2) . ?
Cr1 N5 2.160(2) . ?
B1 N2 1.535(4) . ?
B1 N4 1.543(4) . ?
B1 N6 1.544(4) . ?
N1 C1 1.350(3) . ?
N1 N2 1.378(3) . ?
N2 C3 1.348(3) . ?
N3 C9 1.344(3) . ?
N3 N4 1.376(3) . ?
N4 C11 1.346(3) . ?
N5 C17 1.344(3) . ?
N5 N6 1.382(3) . ?
N6 C19 1.338(3) . ?
N7 C25 1.455(3) . ?
C1 C2 1.396(3) . ?
C1 C4 1.519(4) . ?
C2 C3 1.371(4) . ?
C3 C8 1.496(4) . ?
C4 C6 1.528(4) . ?
C4 C5 1.528(4) . ?
C4 C7 1.538(4) . ?
C9 C10 1.390(3) . ?
C9 C12 1.516(3) . ?
C10 C11 1.372(4) . ?
C11 C16 1.501(3) . ?
C12 C13 1.527(4) . ?
C12 C15 1.530(4) . ?
C12 C14 1.532(4) . ?
C17 C18 1.385(4) . ?
C17 C20 1.522(4) . ?
C18 C19 1.376(4) . ?
C19 C24 1.501(4) . ?
C20 C23 1.522(4) . ?
C20 C22 1.537(4) . ?
C20 C21 1.540(4) . ?
C25 C27 1.529(3) . ?
C25 C28 1.530(4) . ?
C25 C26 1.536(4) . ?
C26 C31 1.546(3) . ?
C27 C33 1.534(3) . ?
C28 C29 1.540(3) . ?
C29 C34 1.524(4) . ?
C29 C30 1.523(4) . ?
C30 C31 1.524(4) . ?
C31 C32 1.534(4) . ?
C32 C33 1.505(4) . ?
C33 C34 1.534(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Cr1 N1 128.20(9) . . ?
N7 Cr1 N3 125.73(9) . . ?
N1 Cr1 N3 88.03(8) . . ?
N7 Cr1 N5 126.14(9) . . ?
N1 Cr1 N5 86.67(8) . . ?
N3 Cr1 N5 89.20(8) . . ?
N2 B1 N4 111.1(2) . . ?
N2 B1 N6 109.2(2) . . ?
N4 B1 N6 108.2(2) . . ?
C1 N1 N2 105.99(19) . . ?
C1 N1 Cr1 137.59(17) . . ?
N2 N1 Cr1 115.49(15) . . ?
C3 N2 N1 110.4(2) . . ?
C3 N2 B1 129.0(2) . . ?
N1 N2 B1 120.55(19) . . ?
C9 N3 N4 106.33(19) . . ?
C9 N3 Cr1 138.26(16) . . ?
N4 N3 Cr1 115.33(15) . . ?
C11 N4 N3 110.0(2) . . ?
C11 N4 B1 129.1(2) . . ?
N3 N4 B1 120.5(2) . . ?
C17 N5 N6 105.8(2) . . ?
C17 N5 Cr1 138.65(16) . . ?
N6 N5 Cr1 114.69(15) . . ?
C19 N6 N5 110.2(2) . . ?
C19 N6 B1 129.6(2) . . ?
N5 N6 B1 120.1(2) . . ?
C25 N7 Cr1 178.83(19) . . ?
N1 C1 C2 109.4(2) . . ?
N1 C1 C4 122.5(2) . . ?
C2 C1 C4 128.0(2) . . ?
C3 C2 C1 106.7(2) . . ?
N2 C3 C2 107.5(2) . . ?
N2 C3 C8 123.6(3) . . ?
C2 C3 C8 128.8(2) . . ?
C1 C4 C6 109.1(2) . . ?
C1 C4 C5 110.1(2) . . ?
C6 C4 C5 110.6(2) . . ?
C1 C4 C7 109.5(2) . . ?
C6 C4 C7 108.4(3) . . ?
C5 C4 C7 109.2(2) . . ?
N3 C9 C10 109.5(2) . . ?
N3 C9 C12 123.0(2) . . ?
C10 C9 C12 127.6(2) . . ?
C11 C10 C9 106.6(2) . . ?
N4 C11 C10 107.6(2) . . ?
N4 C11 C16 123.4(3) . . ?
C10 C11 C16 129.0(2) . . ?
C9 C12 C13 109.5(2) . . ?
C9 C12 C15 110.5(2) . . ?
C13 C12 C15 108.4(2) . . ?
C9 C12 C14 108.6(2) . . ?
C13 C12 C14 109.3(2) . . ?
C15 C12 C14 110.5(2) . . ?
N5 C17 C18 109.9(2) . . ?
N5 C17 C20 122.2(2) . . ?
C18 C17 C20 127.9(2) . . ?
C19 C18 C17 106.4(2) . . ?
N6 C19 C18 107.7(2) . . ?
N6 C19 C24 123.1(3) . . ?
C18 C19 C24 129.2(3) . . ?
C23 C20 C17 110.2(2) . . ?
C23 C20 C22 111.2(2) . . ?
C17 C20 C22 109.0(2) . . ?
C23 C20 C21 108.6(2) . . ?
C17 C20 C21 108.9(2) . . ?
C22 C20 C21 108.8(3) . . ?
N7 C25 C27 111.6(2) . . ?
N7 C25 C28 109.8(2) . . ?
C27 C25 C28 108.3(2) . . ?
N7 C25 C26 110.2(2) . . ?
C27 C25 C26 108.4(2) . . ?
C28 C25 C26 108.5(2) . . ?
C25 C26 C31 110.2(2) . . ?
C25 C27 C33 110.9(2) . . ?
C25 C28 C29 110.8(2) . . ?
C34 C29 C30 109.8(2) . . ?
C34 C29 C28 108.7(2) . . ?
C30 C29 C28 109.5(2) . . ?
C31 C30 C29 109.7(2) . . ?
C30 C31 C32 110.0(3) . . ?
C30 C31 C26 109.0(2) . . ?
C32 C31 C26 109.1(2) . . ?
C33 C32 C31 109.6(2) . . ?
C32 C33 C27 109.0(2) . . ?
C32 C33 C34 110.5(3) . . ?
C27 C33 C34 109.2(2) . . ?
C29 C34 C33 109.3(2) . . ?

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 N2 C3 0.4(3) . . . . ?
Cr1 N1 N2 C3 -170.48(17) . . . . ?
C1 N1 N2 B1 179.1(2) . . . . ?
Cr1 N1 N2 B1 8.2(3) . . . . ?
N4 B1 N2 C3 -127.9(3) . . . . ?
N6 B1 N2 C3 112.8(3) . . . . ?
N4 B1 N2 N1 53.6(3) . . . . ?
N6 B1 N2 N1 -65.7(3) . . . . ?
C9 N3 N4 C11 -0.5(3) . . . . ?
Cr1 N3 N4 C11 176.93(16) . . . . ?
C9 N3 N4 B1 -173.6(2) . . . . ?
Cr1 N3 N4 B1 3.8(3) . . . . ?
N2 B1 N4 C11 127.1(3) . . . . ?
N6 B1 N4 C11 -112.9(3) . . . . ?
N2 B1 N4 N3 -61.2(3) . . . . ?
N6 B1 N4 N3 58.7(3) . . . . ?
C17 N5 N6 C19 1.4(3) . . . . ?
Cr1 N5 N6 C19 -169.97(16) . . . . ?
C17 N5 N6 B1 -176.1(2) . . . . ?
Cr1 N5 N6 B1 12.6(3) . . . . ?
N2 B1 N6 C19 -125.2(3) . . . . ?
N4 B1 N6 C19 113.7(3) . . . . ?
N2 B1 N6 N5 51.7(3) . . . . ?
N4 B1 N6 N5 -69.4(3) . . . . ?
N2 N1 C1 C2 -0.7(3) . . . . ?
Cr1 N1 C1 C2 167.0(2) . . . . ?
N2 N1 C1 C4 176.8(2) . . . . ?
Cr1 N1 C1 C4 -15.4(4) . . . . ?
N1 C1 C2 C3 0.8(3) . . . . ?
C4 C1 C2 C3 -176.6(3) . . . . ?
N1 N2 C3 C2 0.1(3) . . . . ?
B1 N2 C3 C2 -178.5(3) . . . . ?
N1 N2 C3 C8 -178.3(3) . . . . ?
B1 N2 C3 C8 3.2(5) . . . . ?
C1 C2 C3 N2 -0.5(3) . . . . ?
C1 C2 C3 C8 177.7(3) . . . . ?
N1 C1 C4 C6 -55.0(3) . . . . ?
C2 C1 C4 C6 122.1(3) . . . . ?
N1 C1 C4 C5 66.6(3) . . . . ?
C2 C1 C4 C5 -116.4(3) . . . . ?
N1 C1 C4 C7 -173.4(3) . . . . ?
C2 C1 C4 C7 3.6(4) . . . . ?
N4 N3 C9 C10 0.3(3) . . . . ?
Cr1 N3 C9 C10 -176.22(19) . . . . ?
N4 N3 C9 C12 179.5(2) . . . . ?
Cr1 N3 C9 C12 3.0(4) . . . . ?
N3 C9 C10 C11 0.0(3) . . . . ?
C12 C9 C10 C11 -179.1(2) . . . . ?
N3 N4 C11 C10 0.5(3) . . . . ?
B1 N4 C11 C10 172.8(2) . . . . ?
N3 N4 C11 C16 -179.6(2) . . . . ?
B1 N4 C11 C16 -7.3(4) . . . . ?
C9 C10 C11 N4 -0.3(3) . . . . ?
C9 C10 C11 C16 179.9(3) . . . . ?
N3 C9 C12 C13 177.7(2) . . . . ?
C10 C9 C12 C13 -3.2(4) . . . . ?
N3 C9 C12 C15 58.4(3) . . . . ?
C10 C9 C12 C15 -122.6(3) . . . . ?
N3 C9 C12 C14 -63.0(3) . . . . ?
C10 C9 C12 C14 116.1(3) . . . . ?
N6 N5 C17 C18 -1.2(3) . . . . ?
Cr1 N5 C17 C18 166.85(19) . . . . ?
N6 N5 C17 C20 177.6(2) . . . . ?
Cr1 N5 C17 C20 -14.3(4) . . . . ?
N5 C17 C18 C19 0.6(3) . . . . ?
C20 C17 C18 C19 -178.1(3) . . . . ?
N5 N6 C19 C18 -1.0(3) . . . . ?
B1 N6 C19 C18 176.1(2) . . . . ?
N5 N6 C19 C24 177.5(2) . . . . ?
B1 N6 C19 C24 -5.3(4) . . . . ?
C17 C18 C19 N6 0.2(3) . . . . ?
C17 C18 C19 C24 -178.2(3) . . . . ?
N5 C17 C20 C23 66.0(3) . . . . ?
C18 C17 C20 C23 -115.4(3) . . . . ?
N5 C17 C20 C22 -56.3(3) . . . . ?
C18 C17 C20 C22 122.3(3) . . . . ?
N5 C17 C20 C21 -175.0(2) . . . . ?
C18 C17 C20 C21 3.7(4) . . . . ?
N7 C25 C26 C31 -179.4(2) . . . . ?
C27 C25 C26 C31 58.2(3) . . . . ?
C28 C25 C26 C31 -59.2(3) . . . . ?
N7 C25 C27 C33 179.5(2) . . . . ?
C28 C25 C27 C33 58.5(3) . . . . ?
C26 C25 C27 C33 -59.0(3) . . . . ?
N7 C25 C28 C29 178.9(2) . . . . ?
C27 C25 C28 C29 -59.0(3) . . . . ?
C26 C25 C28 C29 58.5(3) . . . . ?
C25 C28 C29 C34 60.7(3) . . . . ?
C25 C28 C29 C30 -59.2(3) . . . . ?
C34 C29 C30 C31 -59.5(3) . . . . ?
C28 C29 C30 C31 59.8(3) . . . . ?
C29 C30 C31 C32 59.0(3) . . . . ?
C29 C30 C31 C26 -60.5(3) . . . . ?
C25 C26 C31 C30 60.7(3) . . . . ?
C25 C26 C31 C32 -59.4(3) . . . . ?
C30 C31 C32 C33 -58.8(3) . . . . ?
C26 C31 C32 C33 60.6(3) . . . . ?
C31 C32 C33 C27 -61.0(3) . . . . ?
C31 C32 C33 C34 59.0(3) . . . . ?
C25 C27 C33 C32 61.0(3) . . . . ?
C25 C27 C33 C34 -59.8(3) . . . . ?
C30 C29 C34 C33 59.2(3) . . . . ?
C28 C29 C34 C33 -60.7(3) . . . . ?
C32 C33 C34 C29 -59.4(3) . . . . ?
C27 C33 C34 C29 60.5(3) . . . . ?

_refine_diff_density_max         0.457
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_kla0596
_database_code_depnum_ccdc_archive 'CCDC 1058335'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H124 B2 Cr2 N14 O2'
_chemical_formula_weight         1295.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7601(9)
_cell_length_b                   12.9429(11)
_cell_length_c                   17.3259(15)
_cell_angle_alpha                75.376(3)
_cell_angle_beta                 73.639(3)
_cell_angle_gamma                68.607(3)
_cell_volume                     1927.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8897
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.10

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.558
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.406
_exptl_absorpt_coefficient_mu    0.331
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7043
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'APEX2 (Bruker, 2007)'

_exptl_special_details           
; 
Data collection is performed with four batch runs at 
φ = 0.00 ° (600 frames), at φ = 90.00 ° 
(600 frames), at φ = 180 ° (600 frames) and 
at φ = 270 ° (600 frames). 
Frame width = 0.30 \& in ω. 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            50918
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.714
_diffrn_reflns_theta_max         28.050
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9150
_reflns_number_gt                7101
_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²+1.3211P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9150
_refine_ls_number_parameters     479
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1435
_refine_ls_wR_factor_gt          0.1292
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.04498(4) 0.38206(3) 0.13061(2) 0.02270(10) Uani 1 1 d . . . . .
B1 B 0.1193(3) 0.2103(2) 0.29131(14) 0.0270(5) Uani 1 1 d . . . . .
H1 H 0.1425 0.1570 0.3424 0.032 Uiso 1 1 calc R U . . .
N1 N 0.23896(19) 0.22942(14) 0.14132(10) 0.0241(4) Uani 1 1 d . . . . .
N2 N 0.2401(2) 0.16546(14) 0.21810(10) 0.0258(4) Uani 1 1 d . . . . .
N3 N -0.10220(19) 0.29361(15) 0.22084(10) 0.0253(4) Uani 1 1 d . . . . .
N4 N -0.0377(2) 0.21869(15) 0.28302(10) 0.0280(4) Uani 1 1 d . . . . .
N5 N 0.09347(19) 0.41734(15) 0.23483(10) 0.0249(4) Uani 1 1 d . . . . .
N6 N 0.1207(2) 0.32712(15) 0.29727(10) 0.0261(4) Uani 1 1 d . . . . .
N7 N 0.00922(18) 0.47226(14) 0.03299(10) 0.0220(3) Uani 1 1 d . . . . .
C1 C 0.3639(2) 0.17541(17) 0.09186(12) 0.0252(4) Uani 1 1 d . . . . .
C2 C 0.4437(3) 0.07645(19) 0.13610(14) 0.0339(5) Uani 1 1 d . . . . .
H2 H 0.5353 0.0227 0.1156 0.041 Uiso 1 1 calc R U . . .
C3 C 0.3630(3) 0.07229(18) 0.21549(13) 0.0300(5) Uani 1 1 d D . . . .
C4 C 0.4065(2) 0.22197(19) 0.00275(13) 0.0300(5) Uani 1 1 d . . . . .
C5 C 0.4089(3) 0.3420(2) -0.00567(15) 0.0410(6) Uani 1 1 d . . . . .
H5A H 0.3074 0.3903 0.0147 0.061 Uiso 1 1 calc R U . . .
H5B H 0.4430 0.3708 -0.0632 0.061 Uiso 1 1 calc R U . . .
H5C H 0.4778 0.3415 0.0261 0.061 Uiso 1 1 calc R U . . .
C6 C 0.2939(3) 0.2221(2) -0.04382(15) 0.0412(6) Uani 1 1 d . . . . .
H6A H 0.2925 0.1451 -0.0377 0.062 Uiso 1 1 calc R U . . .
H6B H 0.3241 0.2512 -0.1018 0.062 Uiso 1 1 calc R U . . .
H6C H 0.1931 0.2699 -0.0217 0.062 Uiso 1 1 calc R U . . .
C7 C 0.5650(3) 0.1502(2) -0.03398(15) 0.0433(6) Uani 1 1 d . . . . .
H7A H 0.6369 0.1494 -0.0039 0.065 Uiso 1 1 calc R U . . .
H7B H 0.5936 0.1824 -0.0914 0.065 Uiso 1 1 calc R U . . .
H7C H 0.5658 0.0732 -0.0300 0.065 Uiso 1 1 calc R U . . .
C8 C 0.384(2) -0.0110(17) 0.2938(11) 0.0372(19) Uani 0.385(8) 1 d D . P A 1
H8 H 0.2862 -0.0028 0.3341 0.045 Uiso 0.385(8) 1 calc R U P A 1
C9 C 0.448(4) -0.127(3) 0.269(3) 0.090(4) Uani 0.385(8) 1 d D . P A 1
H9A H 0.3808 -0.1360 0.2405 0.134 Uiso 0.385(8) 1 calc R U P A 1
H9B H 0.4564 -0.1851 0.3185 0.134 Uiso 0.385(8) 1 calc R U P A 1
H9C H 0.5478 -0.1360 0.2337 0.134 Uiso 0.385(8) 1 calc R U P A 1
C10 C 0.4982(13) 0.0085(10) 0.3289(7) 0.078(2) Uani 0.385(8) 1 d D . P A 1
H10A H 0.5925 0.0017 0.2880 0.116 Uiso 0.385(8) 1 calc R U P A 1
H10B H 0.5174 -0.0478 0.3777 0.116 Uiso 0.385(8) 1 calc R U P A 1
H10C H 0.4580 0.0840 0.3433 0.116 Uiso 0.385(8) 1 calc R U P A 1
C8' C 0.4075(13) -0.0223(10) 0.2842(7) 0.0372(19) Uani 0.615(8) 1 d D . P A 2
H8' H 0.3348 -0.0012 0.3357 0.045 Uiso 0.615(8) 1 calc R U P A 2
C9' C 0.401(2) -0.1347(16) 0.2735(16) 0.090(4) Uani 0.615(8) 1 d D . P A 2
H9'1 H 0.2971 -0.1272 0.2741 0.134 Uiso 0.615(8) 1 calc R U P A 2
H9'2 H 0.4359 -0.1937 0.3183 0.134 Uiso 0.615(8) 1 calc R U P A 2
H9'3 H 0.4658 -0.1547 0.2214 0.134 Uiso 0.615(8) 1 calc R U P A 2
C10' C 0.5659(8) -0.0434(6) 0.2960(5) 0.078(2) Uani 0.615(8) 1 d D . P A 2
H10D H 0.6403 -0.0687 0.2476 0.116 Uiso 0.615(8) 1 calc R U P A 2
H10E H 0.5852 -0.1015 0.3440 0.116 Uiso 0.615(8) 1 calc R U P A 2
H10F H 0.5736 0.0264 0.3040 0.116 Uiso 0.615(8) 1 calc R U P A 2
C11 C -0.2404(2) 0.28591(19) 0.23322(13) 0.0284(5) Uani 1 1 d . . . . .
C12 C -0.2640(3) 0.2060(2) 0.30199(15) 0.0379(6) Uani 1 1 d . . . . .
H12 H -0.3521 0.1841 0.3238 0.045 Uiso 1 1 calc R U . . .
C13 C -0.1343(3) 0.1648(2) 0.33232(14) 0.0345(5) Uani 1 1 d D . . . .
C14 C -0.3559(2) 0.36155(19) 0.18327(13) 0.0308(5) Uani 1 1 d . . . . .
C15 C -0.2903(3) 0.3639(2) 0.09217(14) 0.0362(5) Uani 1 1 d . . . . .
H15A H -0.2030 0.3908 0.0769 0.054 Uiso 1 1 calc R U . . .
H15B H -0.3667 0.4145 0.0614 0.054 Uiso 1 1 calc R U . . .
H15C H -0.2590 0.2878 0.0796 0.054 Uiso 1 1 calc R U . . .
C16 C -0.4093(4) 0.4790(2) 0.20567(18) 0.0516(7) Uani 1 1 d . . . . .
H16A H -0.4477 0.4743 0.2647 0.077 Uiso 1 1 calc R U . . .
H16B H -0.4896 0.5287 0.1772 0.077 Uiso 1 1 calc R U . . .
H16C H -0.3248 0.5091 0.1894 0.077 Uiso 1 1 calc R U . . .
C17 C -0.4911(3) 0.3180(3) 0.20537(17) 0.0474(7) Uani 1 1 d . . . . .
H17A H -0.4571 0.2409 0.1944 0.071 Uiso 1 1 calc R U . . .
H17B H -0.5650 0.3665 0.1725 0.071 Uiso 1 1 calc R U . . .
H17C H -0.5375 0.3187 0.2634 0.071 Uiso 1 1 calc R U . . .
C18 C -0.0957(5) 0.0706(3) 0.4023(2) 0.0477(10) Uani 0.880(4) 1 d D . P B 1
H18 H -0.0227 0.0845 0.4258 0.057 Uiso 0.880(4) 1 calc R U P B 1
C19 C -0.0211(6) -0.0415(3) 0.3732(3) 0.0894(16) Uani 0.880(4) 1 d D . P B 1
H19A H -0.0935 -0.0599 0.3540 0.134 Uiso 0.880(4) 1 calc R U P B 1
H19B H 0.0130 -0.1001 0.4184 0.134 Uiso 0.880(4) 1 calc R U P B 1
H19C H 0.0654 -0.0374 0.3285 0.134 Uiso 0.880(4) 1 calc R U P B 1
C20 C -0.2350(4) 0.0691(4) 0.4689(2) 0.0767(15) Uani 0.880(4) 1 d D . P B 1
H20A H -0.2823 0.1430 0.4862 0.115 Uiso 0.880(4) 1 calc R U P B 1
H20B H -0.2064 0.0115 0.5156 0.115 Uiso 0.880(4) 1 calc R U P B 1
H20C H -0.3063 0.0520 0.4480 0.115 Uiso 0.880(4) 1 calc R U P B 1
C18' C -0.118(4) 0.089(2) 0.4136(11) 0.0477(10) Uani 0.120(4) 1 d D . P B 2
H18' H -0.0088 0.0563 0.4158 0.057 Uiso 0.120(4) 1 calc R U P B 2
C19' C -0.181(5) -0.004(2) 0.419(2) 0.0894(16) Uani 0.120(4) 1 d D . P B 2
H19D H -0.1638 -0.0590 0.4683 0.134 Uiso 0.120(4) 1 calc R U P B 2
H19E H -0.1297 -0.0415 0.3708 0.134 Uiso 0.120(4) 1 calc R U P B 2
H19F H -0.2888 0.0278 0.4197 0.134 Uiso 0.120(4) 1 calc R U P B 2
C20' C -0.202(3) 0.156(2) 0.4827(14) 0.0767(15) Uani 0.120(4) 1 d D . P B 2
H20D H -0.1719 0.2233 0.4725 0.115 Uiso 0.120(4) 1 calc R U P B 2
H20E H -0.1772 0.1090 0.5341 0.115 Uiso 0.120(4) 1 calc R U P B 2
H20F H -0.3103 0.1777 0.4862 0.115 Uiso 0.120(4) 1 calc R U P B 2
C21 C 0.1045(2) 0.50498(18) 0.25833(13) 0.0279(4) Uani 1 1 d . . . . .
C22 C 0.1382(3) 0.4706(2) 0.33558(14) 0.0371(5) Uani 1 1 d . . . . .
H22 H 0.1524 0.5157 0.3663 0.045 Uiso 1 1 calc R U . . .
C23 C 0.1470(3) 0.3590(2) 0.35896(13) 0.0328(5) Uani 1 1 d D . . . .
C24 C 0.0761(3) 0.62180(19) 0.20736(14) 0.0333(5) Uani 1 1 d . . . . .
C25 C 0.1683(3) 0.6181(2) 0.12014(15) 0.0457(6) Uani 1 1 d . . . . .
H25A H 0.1356 0.5755 0.0934 0.069 Uiso 1 1 calc R U . . .
H25B H 0.2752 0.5814 0.1213 0.069 Uiso 1 1 calc R U . . .
H25C H 0.1532 0.6949 0.0898 0.069 Uiso 1 1 calc R U . . .
C26 C -0.0908(3) 0.6724(2) 0.2060(2) 0.0580(8) Uani 1 1 d . . . . .
H26A H -0.1207 0.6236 0.1834 0.087 Uiso 1 1 calc R U . . .
H26B H -0.1097 0.7471 0.1720 0.087 Uiso 1 1 calc R U . . .
H26C H -0.1494 0.6790 0.2617 0.087 Uiso 1 1 calc R U . . .
C27 C 0.1227(4) 0.6962(2) 0.24454(18) 0.0546(8) Uani 1 1 d . . . . .
H27A H 0.1093 0.7703 0.2099 0.082 Uiso 1 1 calc R U . . .
H27B H 0.2286 0.6610 0.2484 0.082 Uiso 1 1 calc R U . . .
H27C H 0.0599 0.7048 0.2992 0.082 Uiso 1 1 calc R U . . .
C28 C 0.1678(7) 0.2780(6) 0.4398(4) 0.0355(12) Uani 0.668(4) 1 d D . P C 1
H28 H 0.1123 0.2233 0.4480 0.043 Uiso 0.668(4) 1 calc R U P C 1
C29 C 0.1079(8) 0.3392(5) 0.5116(3) 0.0805(19) Uani 0.668(4) 1 d D . P C 1
H29A H 0.1607 0.3937 0.5040 0.121 Uiso 0.668(4) 1 calc R U P C 1
H29B H 0.1240 0.2850 0.5617 0.121 Uiso 0.668(4) 1 calc R U P C 1
H29C H -0.0001 0.3789 0.5156 0.121 Uiso 0.668(4) 1 calc R U P C 1
C30 C 0.3379(5) 0.2117(5) 0.4337(3) 0.0664(13) Uani 0.668(4) 1 d D . P C 1
H30A H 0.3929 0.2638 0.4289 0.100 Uiso 0.668(4) 1 calc R U P C 1
H30B H 0.3764 0.1747 0.3856 0.100 Uiso 0.668(4) 1 calc R U P C 1
H30C H 0.3517 0.1548 0.4829 0.100 Uiso 0.668(4) 1 calc R U P C 1
C28' C 0.1991(15) 0.2897(15) 0.4340(8) 0.0355(12) Uani 0.332(4) 1 d D . P C 2
H28' H 0.2445 0.2098 0.4248 0.043 Uiso 0.332(4) 1 calc R U P C 2
C29' C 0.0544(13) 0.2982(10) 0.4967(6) 0.0805(19) Uani 0.332(4) 1 d D . P C 2
H29D H 0.0053 0.3762 0.5058 0.121 Uiso 0.332(4) 1 calc R U P C 2
H29E H 0.0763 0.2493 0.5480 0.121 Uiso 0.332(4) 1 calc R U P C 2
H29F H -0.0125 0.2745 0.4770 0.121 Uiso 0.332(4) 1 calc R U P C 2
C30' C 0.3131(11) 0.3184(10) 0.4600(6) 0.0664(13) Uani 0.332(4) 1 d D . P C 2
H30D H 0.4008 0.3167 0.4150 0.100 Uiso 0.332(4) 1 calc R U P C 2
H30E H 0.3445 0.2635 0.5073 0.100 Uiso 0.332(4) 1 calc R U P C 2
H30F H 0.2685 0.3939 0.4746 0.100 Uiso 0.332(4) 1 calc R U P C 2
O1 O 1.0482(5) 0.0040(4) -0.0080(3) 0.105(2) Uani 0.5 1 d G U P D -1
C31 C 1.0340(8) 0.0523(6) 0.1189(4) 0.080(2) Uani 0.5 1 d G U P D -1
H31A H 1.1427 0.0142 0.1123 0.119 Uiso 0.5 1 calc R U P D -1
H31B H 0.9863 0.0440 0.1770 0.119 Uiso 0.5 1 calc R U P D -1
H31C H 1.0152 0.1324 0.0960 0.119 Uiso 0.5 1 calc R U P D -1
C32 C 0.9687(9) 0.0003(8) 0.0745(3) 0.100(3) Uani 0.5 1 d G U P D -1
H32A H 0.9782 -0.0787 0.1008 0.120 Uiso 0.5 1 calc R U P D -1
H32B H 0.8606 0.0426 0.0769 0.120 Uiso 0.5 1 calc R U P D -1
C33 C 0.9958(9) -0.0428(8) -0.0554(4) 0.093(3) Uani 0.5 1 d G U P D -1
H33A H 0.8882 -0.0014 -0.0555 0.112 Uiso 0.5 1 calc R U P D -1
H33B H 1.0059 -0.1226 -0.0317 0.112 Uiso 0.5 1 calc R U P D -1
C34 C 1.0883(10) -0.0341(7) -0.1420(3) 0.133(4) Uani 0.5 1 d G U P D -1
H34A H 1.0525 0.0428 -0.1712 0.199 Uiso 0.5 1 calc R U P D -1
H34B H 1.0778 -0.0869 -0.1701 0.199 Uiso 0.5 1 calc R U P D -1
H34C H 1.1944 -0.0527 -0.1406 0.199 Uiso 0.5 1 calc R U P D -1
O2 O 0.5039(12) 0.4842(8) 0.5021(7) 0.171(3) Uani 0.5 1 d G U P E -1
C35 C 0.7350(16) 0.4286(13) 0.4054(10) 0.199(9) Uani 0.5 1 d G U P E -1
H35A H 0.7679 0.3826 0.4552 0.298 Uiso 0.5 1 calc R U P E -1
H35B H 0.8136 0.4602 0.3709 0.298 Uiso 0.5 1 calc R U P E -1
H35C H 0.7163 0.3817 0.3756 0.298 Uiso 0.5 1 calc R U P E -1
C36 C 0.5913(12) 0.5236(11) 0.4277(6) 0.174(5) Uani 0.5 1 d G U P E -1
H36A H 0.6160 0.5883 0.4339 0.209 Uiso 0.5 1 calc R U P E -1
H36B H 0.5337 0.5487 0.3839 0.209 Uiso 0.5 1 calc R U P E -1
C37 C 0.3661(11) 0.5668(9) 0.5286(7) 0.229(9) Uani 0.5 1 d G U P E -1
H37A H 0.3041 0.5929 0.4868 0.275 Uiso 0.5 1 calc R U P E -1
H37B H 0.3863 0.6325 0.5369 0.275 Uiso 0.5 1 calc R U P E -1
C38 C 0.2827(11) 0.5155(12) 0.6082(7) 0.128(5) Uani 0.5 1 d G U P E -1
H38A H 0.1916 0.5089 0.5993 0.192 Uiso 0.5 1 calc R U P E -1
H38B H 0.2547 0.5638 0.6492 0.192 Uiso 0.5 1 calc R U P E -1
H38C H 0.3478 0.4407 0.6274 0.192 Uiso 0.5 1 calc R U P E -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 N7 1.8395(16) . ?
Cr1 N5 2.1791(17) . ?
Cr1 N1 2.1922(17) . ?
Cr1 N3 2.2020(17) . ?
B1 N2 1.538(3) . ?
B1 N4 1.541(3) . ?
B1 N6 1.547(3) . ?
N1 C1 1.342(3) . ?
N1 N2 1.379(2) . ?
N2 C3 1.356(3) . ?
N3 C11 1.342(3) . ?
N3 N4 1.381(2) . ?
N4 C13 1.353(3) . ?
N5 C21 1.346(3) . ?
N5 N6 1.379(2) . ?
N6 C23 1.354(3) . ?
N7 N7 1.209(3) 2_565 ?
C1 C2 1.396(3) . ?
C1 C4 1.507(3) . ?
C2 C3 1.378(3) . ?
C3 C8' 1.508(8) . ?
C3 C8 1.518(12) . ?
C4 C5 1.531(3) . ?
C4 C7 1.535(3) . ?
C4 C6 1.535(3) . ?
C8 C9 1.525(13) . ?
C8 C10 1.527(13) . ?
C8' C10' 1.532(9) . ?
C8' C9' 1.538(9) . ?
C11 C12 1.393(3) . ?
C11 C14 1.515(3) . ?
C12 C13 1.380(3) . ?
C13 C18 1.508(4) . ?
C13 C18' 1.509(15) . ?
C14 C15 1.524(3) . ?
C14 C16 1.529(4) . ?
C14 C17 1.534(3) . ?
C18 C19 1.511(6) . ?
C18 C20 1.518(5) . ?
C18' C20' 1.514(15) . ?
C18' C19' 1.520(15) . ?
C21 C22 1.392(3) . ?
C21 C24 1.517(3) . ?
C22 C23 1.375(3) . ?
C23 C28' 1.485(12) . ?
C23 C28 1.538(6) . ?
C24 C26 1.522(4) . ?
C24 C25 1.528(3) . ?
C24 C27 1.531(3) . ?
C28 C29 1.505(8) . ?
C28 C30 1.553(8) . ?
C28' C30' 1.499(12) . ?
C28' C29' 1.506(12) . ?
O1 C33 1.4195 . ?
O1 C32 1.4195 . ?
C31 C32 1.5178 . ?
C33 C34 1.5179 . ?
O2 C37 1.4195 . ?
O2 C36 1.4195 . ?
C35 C36 1.5179 . ?
C37 C38 1.5180 . ?

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
N7 Cr1 N5 130.60(7) . . ?
N7 Cr1 N1 123.83(7) . . ?
N5 Cr1 N1 85.06(6) . . ?
N7 Cr1 N3 127.48(7) . . ?
N5 Cr1 N3 86.18(6) . . ?
N1 Cr1 N3 89.98(6) . . ?
N2 B1 N4 110.49(17) . . ?
N2 B1 N6 110.04(17) . . ?
N4 B1 N6 109.95(18) . . ?
C1 N1 N2 106.34(16) . . ?
C1 N1 Cr1 137.52(14) . . ?
N2 N1 Cr1 116.13(12) . . ?
C3 N2 N1 109.97(17) . . ?
C3 N2 B1 130.28(17) . . ?
N1 N2 B1 119.51(16) . . ?
C11 N3 N4 106.25(16) . . ?
C11 N3 Cr1 138.74(14) . . ?
N4 N3 Cr1 114.94(12) . . ?
C13 N4 N3 110.13(17) . . ?
C13 N4 B1 129.16(18) . . ?
N3 N4 B1 120.62(16) . . ?
C21 N5 N6 106.86(16) . . ?
C21 N5 Cr1 138.34(14) . . ?
N6 N5 Cr1 114.80(12) . . ?
C23 N6 N5 109.70(17) . . ?
C23 N6 B1 128.78(18) . . ?
N5 N6 B1 121.52(16) . . ?
N7 N7 Cr1 177.0(2) 2_565 . ?
N1 C1 C2 109.88(18) . . ?
N1 C1 C4 122.35(18) . . ?
C2 C1 C4 127.7(2) . . ?
C3 C2 C1 106.3(2) . . ?
N2 C3 C2 107.52(18) . . ?
N2 C3 C8' 128.2(6) . . ?
C2 C3 C8' 124.2(6) . . ?
N2 C3 C8 118.4(10) . . ?
C2 C3 C8 134.0(10) . . ?
C1 C4 C5 109.15(18) . . ?
C1 C4 C7 109.79(18) . . ?
C5 C4 C7 108.0(2) . . ?
C1 C4 C6 110.44(19) . . ?
C5 C4 C6 110.0(2) . . ?
C7 C4 C6 109.35(19) . . ?
C3 C8 C9 106(2) . . ?
C3 C8 C10 108.7(11) . . ?
C9 C8 C10 109.6(12) . . ?
C3 C8' C10' 113.3(7) . . ?
C3 C8' C9' 113.0(12) . . ?
C10' C8' C9' 107.3(7) . . ?
N3 C11 C12 109.81(19) . . ?
N3 C11 C14 123.86(18) . . ?
C12 C11 C14 126.12(19) . . ?
C13 C12 C11 106.6(2) . . ?
N4 C13 C12 107.25(19) . . ?
N4 C13 C18 124.2(3) . . ?
C12 C13 C18 128.4(3) . . ?
N4 C13 C18' 127.1(14) . . ?
C12 C13 C18' 124.8(14) . . ?
C11 C14 C15 111.28(19) . . ?
C11 C14 C16 107.47(19) . . ?
C15 C14 C16 111.5(2) . . ?
C11 C14 C17 109.67(18) . . ?
C15 C14 C17 108.2(2) . . ?
C16 C14 C17 108.8(2) . . ?
C13 C18 C19 111.0(3) . . ?
C13 C18 C20 110.7(3) . . ?
C19 C18 C20 110.9(4) . . ?
C13 C18' C20' 110.5(19) . . ?
C13 C18' C19' 107(2) . . ?
C20' C18' C19' 111.3(15) . . ?
N5 C21 C22 109.01(19) . . ?
N5 C21 C24 123.09(19) . . ?
C22 C21 C24 127.8(2) . . ?
C23 C22 C21 107.1(2) . . ?
N6 C23 C22 107.35(19) . . ?
N6 C23 C28' 129.7(7) . . ?
C22 C23 C28' 122.4(7) . . ?
N6 C23 C28 121.1(3) . . ?
C22 C23 C28 131.4(3) . . ?
C21 C24 C26 108.9(2) . . ?
C21 C24 C25 111.28(19) . . ?
C26 C24 C25 109.6(2) . . ?
C21 C24 C27 109.7(2) . . ?
C26 C24 C27 109.7(2) . . ?
C25 C24 C27 107.6(2) . . ?
C29 C28 C23 111.9(5) . . ?
C29 C28 C30 110.3(5) . . ?
C23 C28 C30 108.7(4) . . ?
C23 C28' C30' 117.1(10) . . ?
C23 C28' C29' 103.1(9) . . ?
C30' C28' C29' 113.9(11) . . ?
C33 O1 C32 113.5 . . ?
O1 C32 C31 108.8 . . ?
O1 C33 C34 108.8 . . ?
C37 O2 C36 113.5 . . ?
O2 C36 C35 108.8 . . ?
O2 C37 C38 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C3 -1.0(2) . . . . ?
Cr1 N1 N2 C3 178.03(13) . . . . ?
C1 N1 N2 B1 173.94(18) . . . . ?
Cr1 N1 N2 B1 -7.0(2) . . . . ?
N4 B1 N2 C3 -120.4(2) . . . . ?
N6 B1 N2 C3 118.0(2) . . . . ?
N4 B1 N2 N1 65.8(2) . . . . ?
N6 B1 N2 N1 -55.8(2) . . . . ?
C11 N3 N4 C13 0.7(2) . . . . ?
Cr1 N3 N4 C13 -176.71(15) . . . . ?
C11 N3 N4 B1 -176.18(19) . . . . ?
Cr1 N3 N4 B1 6.4(2) . . . . ?
N2 B1 N4 C13 118.1(2) . . . . ?
N6 B1 N4 C13 -120.3(2) . . . . ?
N2 B1 N4 N3 -65.7(2) . . . . ?
N6 B1 N4 N3 56.0(2) . . . . ?
C21 N5 N6 C23 0.5(2) . . . . ?
Cr1 N5 N6 C23 -179.05(14) . . . . ?
C21 N5 N6 B1 -179.30(18) . . . . ?
Cr1 N5 N6 B1 1.1(2) . . . . ?
N2 B1 N6 C23 -119.4(2) . . . . ?
N4 B1 N6 C23 118.7(2) . . . . ?
N2 B1 N6 N5 60.4(2) . . . . ?
N4 B1 N6 N5 -61.5(2) . . . . ?
N2 N1 C1 C2 1.0(2) . . . . ?
Cr1 N1 C1 C2 -177.75(16) . . . . ?
N2 N1 C1 C4 -177.36(18) . . . . ?
Cr1 N1 C1 C4 3.9(3) . . . . ?
N1 C1 C2 C3 -0.6(3) . . . . ?
C4 C1 C2 C3 177.6(2) . . . . ?
N1 N2 C3 C2 0.6(2) . . . . ?
B1 N2 C3 C2 -173.6(2) . . . . ?
N1 N2 C3 C8' -178.2(5) . . . . ?
B1 N2 C3 C8' 7.6(6) . . . . ?
N1 N2 C3 C8 -178.9(8) . . . . ?
B1 N2 C3 C8 6.9(8) . . . . ?
C1 C2 C3 N2 0.0(3) . . . . ?
C1 C2 C3 C8' 178.8(5) . . . . ?
C1 C2 C3 C8 179.4(9) . . . . ?
N1 C1 C4 C5 53.6(3) . . . . ?
C2 C1 C4 C5 -124.4(2) . . . . ?
N1 C1 C4 C7 171.8(2) . . . . ?
C2 C1 C4 C7 -6.2(3) . . . . ?
N1 C1 C4 C6 -67.5(3) . . . . ?
C2 C1 C4 C6 114.5(3) . . . . ?
N2 C3 C8 C9 141.9(13) . . . . ?
C2 C3 C8 C9 -37.5(19) . . . . ?
C8' C3 C8 C9 -35(5) . . . . ?
N2 C3 C8 C10 -100.4(14) . . . . ?
C2 C3 C8 C10 80.2(18) . . . . ?
C8' C3 C8 C10 83(6) . . . . ?
N2 C3 C8' C10' -124.9(8) . . . . ?
C2 C3 C8' C10' 56.4(11) . . . . ?
C8 C3 C8' C10' -121(7) . . . . ?
N2 C3 C8' C9' 112.8(9) . . . . ?
C2 C3 C8' C9' -65.8(11) . . . . ?
C8 C3 C8' C9' 116(6) . . . . ?
N4 N3 C11 C12 -0.7(3) . . . . ?
Cr1 N3 C11 C12 175.77(18) . . . . ?
N4 N3 C11 C14 174.2(2) . . . . ?
Cr1 N3 C11 C14 -9.3(4) . . . . ?
N3 C11 C12 C13 0.4(3) . . . . ?
C14 C11 C12 C13 -174.4(2) . . . . ?
N3 N4 C13 C12 -0.5(3) . . . . ?
B1 N4 C13 C12 176.1(2) . . . . ?
N3 N4 C13 C18 174.9(3) . . . . ?
B1 N4 C13 C18 -8.6(4) . . . . ?
N3 N4 C13 C18' -170.3(15) . . . . ?
B1 N4 C13 C18' 6.3(15) . . . . ?
C11 C12 C13 N4 0.0(3) . . . . ?
C11 C12 C13 C18 -175.0(3) . . . . ?
C11 C12 C13 C18' 170.1(14) . . . . ?
N3 C11 C14 C15 51.8(3) . . . . ?
C12 C11 C14 C15 -134.0(2) . . . . ?
N3 C11 C14 C16 -70.4(3) . . . . ?
C12 C11 C14 C16 103.7(3) . . . . ?
N3 C11 C14 C17 171.5(2) . . . . ?
C12 C11 C14 C17 -14.4(3) . . . . ?
N4 C13 C18 C19 -85.8(5) . . . . ?
C12 C13 C18 C19 88.5(5) . . . . ?
C18' C13 C18 C19 166(7) . . . . ?
N4 C13 C18 C20 150.6(3) . . . . ?
C12 C13 C18 C20 -35.1(5) . . . . ?
C18' C13 C18 C20 43(7) . . . . ?
N4 C13 C18' C20' 95(2) . . . . ?
C12 C13 C18' C20' -73(2) . . . . ?
C18 C13 C18' C20' 176(9) . . . . ?
N4 C13 C18' C19' -143.7(15) . . . . ?
C12 C13 C18' C19' 48(2) . . . . ?
C18 C13 C18' C19' -63(7) . . . . ?
N6 N5 C21 C22 -0.2(2) . . . . ?
Cr1 N5 C21 C22 179.23(17) . . . . ?
N6 N5 C21 C24 -177.62(19) . . . . ?
Cr1 N5 C21 C24 1.8(3) . . . . ?
N5 C21 C22 C23 -0.2(3) . . . . ?
C24 C21 C22 C23 177.1(2) . . . . ?
N5 N6 C23 C22 -0.6(3) . . . . ?
B1 N6 C23 C22 179.1(2) . . . . ?
N5 N6 C23 C28' -171.9(7) . . . . ?
B1 N6 C23 C28' 7.9(8) . . . . ?
N5 N6 C23 C28 174.8(3) . . . . ?
B1 N6 C23 C28 -5.4(4) . . . . ?
C21 C22 C23 N6 0.5(3) . . . . ?
C21 C22 C23 C28' 172.5(7) . . . . ?
C21 C22 C23 C28 -174.3(4) . . . . ?
N5 C21 C24 C26 69.1(3) . . . . ?
C22 C21 C24 C26 -107.9(3) . . . . ?
N5 C21 C24 C25 -51.9(3) . . . . ?
C22 C21 C24 C25 131.2(3) . . . . ?
N5 C21 C24 C27 -170.8(2) . . . . ?
C22 C21 C24 C27 12.2(3) . . . . ?
N6 C23 C28 C29 -146.9(4) . . . . ?
C22 C23 C28 C29 27.4(7) . . . . ?
C28' C23 C28 C29 81(4) . . . . ?
N6 C23 C28 C30 91.1(4) . . . . ?
C22 C23 C28 C30 -94.7(6) . . . . ?
C28' C23 C28 C30 -41(4) . . . . ?
N6 C23 C28' C30' 138.8(10) . . . . ?
C22 C23 C28' C30' -31.2(15) . . . . ?
C28 C23 C28' C30' -166(5) . . . . ?
N6 C23 C28' C29' -95.3(12) . . . . ?
C22 C23 C28' C29' 94.6(9) . . . . ?
C28 C23 C28' C29' -40(3) . . . . ?
C33 O1 C32 C31 -180.0 . . . . ?
C32 O1 C33 C34 179.9 . . . . ?
C37 O2 C36 C35 -180.0 . . . . ?
C36 O2 C37 C38 179.9 . . . . ?

_refine_diff_density_max         0.588
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.058

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_kla0247
_database_code_depnum_ccdc_archive 'CCDC 1058336'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H108 B2 Cr2 N14 O2'
_chemical_formula_weight         1207.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.4997(7)
_cell_length_b                   26.8005(19)
_cell_length_c                   14.0071(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.3210(10)
_cell_angle_gamma                90
_cell_volume                     3550.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6733
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      22.06

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.354
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6881
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'APEX2 (Bruker, 2007)'

_exptl_special_details           
; 
Data collection is performed with four batch runs at 
φ = 0.00 ° (600 frames), at φ = 90.00 ° 
(600 frames), at φ = 180 ° (600 frames) and 
at φ = 270 ° (600 frames). 
Frame width = 0.30 \& in ω. 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            44470
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.108
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8127
_reflns_number_gt                6084
_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0848P)²+2.7455P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8127
_refine_ls_number_parameters     418
_refine_ls_number_restraints     1229
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1857
_refine_ls_wR_factor_gt          0.1675
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cr Cr 0.52240(5) 0.45033(2) 0.86141(3) 0.03907(15) Uani 1 1 d . U . . .
B1 B 0.5651(3) 0.39075(10) 0.6710(2) 0.0352(6) Uani 1 1 d . U . . .
H1 H 0.5790 0.3723 0.6105 0.042 Uiso 1 1 calc R U . A 1
N7 N 0.5048(2) 0.48660(8) 0.96551(15) 0.0399(5) Uani 1 1 d . U . . .
N1 N 0.6378(2) 0.38415(8) 0.84795(15) 0.0383(5) Uani 1 1 d D U . . .
N2 N 0.6402(2) 0.36301(7) 0.75875(14) 0.0356(5) Uani 1 1 d D U . . .
C1 C 0.7139(3) 0.35526(10) 0.91018(19) 0.0440(6) Uani 1 1 d D U . . .
C2 C 0.7665(3) 0.31478(11) 0.8622(2) 0.0503(7) Uani 1 1 d D U . . .
H2A H 0.8243 0.2886 0.8896 0.060 Uiso 1 1 calc R U . . .
C3 C 0.7179(3) 0.32040(9) 0.76715(19) 0.0408(6) Uani 1 1 d D U . . .
C4 C 0.7312(4) 0.36848(13) 1.0153(2) 0.0599(8) Uani 1 1 d D U . . .
H4A H 0.7189 0.4054 1.0211 0.072 Uiso 1 1 calc R U . . .
C5 C 0.8767(5) 0.35510(17) 1.0618(3) 0.0799(11) Uani 1 1 d D U . . .
H5A H 0.9489 0.3713 1.0269 0.120 Uiso 1 1 calc R U . . .
H5B H 0.8893 0.3188 1.0602 0.120 Uiso 1 1 calc R U . . .
H5C H 0.8859 0.3666 1.1286 0.120 Uiso 1 1 calc R U . . .
C6 C 0.6181(5) 0.3433(2) 1.0675(3) 0.1051(17) Uani 1 1 d D U . . .
H6A H 0.5246 0.3532 1.0382 0.158 Uiso 1 1 calc R U . . .
H6B H 0.6281 0.3534 1.1351 0.158 Uiso 1 1 calc R U . . .
H6C H 0.6283 0.3070 1.0632 0.158 Uiso 1 1 calc R U . . .
C7 C 0.7414(3) 0.28654(10) 0.6843(2) 0.0486(7) Uani 1 1 d D U . . .
H7A H 0.6918 0.3010 0.6244 0.058 Uiso 1 1 calc R U . . .
C8 C 0.6809(6) 0.23513(13) 0.7006(3) 0.0870(13) Uani 1 1 d D U . . .
H8A H 0.5806 0.2382 0.7108 0.130 Uiso 1 1 calc R U . . .
H8B H 0.7322 0.2199 0.7571 0.130 Uiso 1 1 calc R U . . .
H8C H 0.6908 0.2142 0.6443 0.130 Uiso 1 1 calc R U . . .
C9 C 0.8985(5) 0.2825(2) 0.6717(4) 0.1012(16) Uani 1 1 d D U . . .
H9A H 0.9371 0.3159 0.6625 0.152 Uiso 1 1 calc R U . . .
H9B H 0.9118 0.2618 0.6156 0.152 Uiso 1 1 calc R U . . .
H9C H 0.9477 0.2672 0.7290 0.152 Uiso 1 1 calc R U . . .
N3 N 0.3636(2) 0.42009(8) 0.76290(15) 0.0405(5) Uani 1 1 d . U . . .
N4 N 0.4052(2) 0.39511(8) 0.68450(15) 0.0380(5) Uani 1 1 d . U . . .
C10 C 0.2223(3) 0.42111(11) 0.7542(2) 0.0438(6) Uani 1 1 d . U . . .
C11 C 0.1717(3) 0.39660(11) 0.6709(2) 0.0473(7) Uani 1 1 d . U . . .
H11A H 0.0755 0.3918 0.6477 0.057 Uiso 1 1 calc R U . . .
C12 C 0.2893(3) 0.38051(10) 0.62812(19) 0.0410(6) Uani 1 1 d . U . . .
C13 C 0.1427(3) 0.44685(13) 0.8287(2) 0.0560(8) Uani 1 1 d . U . . .
H13A H 0.1844 0.4358 0.8935 0.067 Uiso 1 1 calc R U . . .
C14 C -0.0129(4) 0.43274(17) 0.8188(4) 0.0846(13) Uani 1 1 d . U . . .
H14A H -0.0220 0.3963 0.8190 0.127 Uiso 1 1 calc R U . . .
H14B H -0.0581 0.4461 0.7584 0.127 Uiso 1 1 calc R U . . .
H14C H -0.0589 0.4467 0.8726 0.127 Uiso 1 1 calc R U . . .
C15 C 0.1571(4) 0.50326(15) 0.8233(3) 0.0762(11) Uani 1 1 d . U . . .
H15A H 0.2575 0.5122 0.8260 0.114 Uiso 1 1 calc R U . . .
H15B H 0.1149 0.5186 0.8773 0.114 Uiso 1 1 calc R U . . .
H15C H 0.1084 0.5153 0.7629 0.114 Uiso 1 1 calc R U . . .
C16 C 0.2977(3) 0.34994(11) 0.5388(2) 0.0506(7) Uani 1 1 d . U . . .
H16A H 0.3719 0.3648 0.5013 0.061 Uiso 1 1 calc R U . . .
C17 C 0.1570(4) 0.35033(15) 0.4758(2) 0.0677(10) Uani 1 1 d . U . . .
H17A H 0.1290 0.3849 0.4610 0.101 Uiso 1 1 calc R U . . .
H17B H 0.0841 0.3341 0.5100 0.101 Uiso 1 1 calc R U . . .
H17C H 0.1678 0.3323 0.4161 0.101 Uiso 1 1 calc R U . . .
C18 C 0.3406(5) 0.29639(12) 0.5649(3) 0.0766(11) Uani 1 1 d . U . . .
H18A H 0.4290 0.2966 0.6069 0.115 Uiso 1 1 calc R U . . .
H18B H 0.3541 0.2777 0.5064 0.115 Uiso 1 1 calc R U . . .
H18C H 0.2661 0.2805 0.5983 0.115 Uiso 1 1 calc R U . . .
N5 N 0.621(3) 0.4761(8) 0.7453(14) 0.0402(10) Uani 0.368(3) 1 d D U P B 1
N6 N 0.642(3) 0.4442(7) 0.6714(13) 0.0331(17) Uani 0.368(3) 1 d D U P B 1
C19 C 0.681(2) 0.5194(6) 0.7266(11) 0.0516(18) Uani 0.368(3) 1 d D U P B 1
C20 C 0.7445(13) 0.5157(4) 0.6422(8) 0.0506(15) Uani 0.368(3) 1 d D U P B 1
H20A H 0.7977 0.5408 0.6139 0.061 Uiso 0.368(3) 1 calc R U P B 1
C21 C 0.7155(11) 0.4684(4) 0.6072(7) 0.0376(12) Uani 0.368(3) 1 d D U P B 1
C22 C 0.670(2) 0.5621(6) 0.7954(12) 0.0707(15) Uani 0.368(3) 1 d D U P B 1
H22A H 0.5783 0.5564 0.8234 0.085 Uiso 0.368(3) 1 calc R U P B 1
C23 C 0.7787(19) 0.5588(6) 0.8789(13) 0.117(3) Uani 0.368(3) 1 d D U P B 1
H23A H 0.7628 0.5286 0.9158 0.176 Uiso 0.368(3) 1 calc R U P B 1
H23B H 0.7718 0.5882 0.9198 0.176 Uiso 0.368(3) 1 calc R U P B 1
H23C H 0.8730 0.5575 0.8559 0.176 Uiso 0.368(3) 1 calc R U P B 1
C24 C 0.6536(17) 0.6118(5) 0.7483(13) 0.083(2) Uani 0.368(3) 1 d D U P B 1
H24A H 0.6364 0.6372 0.7964 0.125 Uiso 0.368(3) 1 calc R U P B 1
H24B H 0.5735 0.6110 0.6990 0.125 Uiso 0.368(3) 1 calc R U P B 1
H24C H 0.7401 0.6202 0.7187 0.125 Uiso 0.368(3) 1 calc R U P B 1
C25 C 0.7516(8) 0.4452(4) 0.5150(6) 0.0391(10) Uani 0.368(3) 1 d D U P B 1
H25A H 0.7670 0.4087 0.5264 0.047 Uiso 0.368(3) 1 calc R U P B 1
C26 C 0.8869(9) 0.4671(4) 0.4839(6) 0.0579(11) Uani 0.368(3) 1 d D U P B 1
H26A H 0.9619 0.4646 0.5366 0.087 Uiso 0.368(3) 1 calc R U P B 1
H26B H 0.8716 0.5023 0.4667 0.087 Uiso 0.368(3) 1 calc R U P B 1
H26C H 0.9148 0.4487 0.4282 0.087 Uiso 0.368(3) 1 calc R U P B 1
C27 C 0.6315(9) 0.4513(4) 0.4367(7) 0.0560(10) Uani 0.368(3) 1 d D U P B 1
H27A H 0.5438 0.4386 0.4593 0.084 Uiso 0.368(3) 1 calc R U P B 1
H27B H 0.6531 0.4326 0.3797 0.084 Uiso 0.368(3) 1 calc R U P B 1
H27C H 0.6200 0.4868 0.4204 0.084 Uiso 0.368(3) 1 calc R U P B 1
N5' N 0.6116(17) 0.4766(4) 0.7383(8) 0.0402(10) Uani 0.632(3) 1 d D U P B 2
N6' N 0.6196(15) 0.4441(4) 0.6628(7) 0.0331(17) Uani 0.632(3) 1 d D U P B 2
C19' C 0.6578(13) 0.5206(4) 0.7112(6) 0.0516(18) Uani 0.632(3) 1 d D U P B 2
C20' C 0.6956(7) 0.5169(2) 0.6174(5) 0.0506(15) Uani 0.632(3) 1 d D U P B 2
H20B H 0.7313 0.5429 0.5804 0.061 Uiso 0.632(3) 1 calc R U P B 2
C21' C 0.6711(5) 0.4680(2) 0.5888(4) 0.0376(12) Uani 0.632(3) 1 d D U P B 2
C22' C 0.6569(13) 0.5651(4) 0.7783(7) 0.0707(15) Uani 0.632(3) 1 d D U P B 2
H22B H 0.6049 0.5562 0.8348 0.085 Uiso 0.632(3) 1 calc R U P B 2
C23' C 0.8076(10) 0.5801(3) 0.8123(8) 0.117(3) Uani 0.632(3) 1 d D U P B 2
H23D H 0.8559 0.5520 0.8461 0.176 Uiso 0.632(3) 1 calc R U P B 2
H23E H 0.8060 0.6087 0.8559 0.176 Uiso 0.632(3) 1 calc R U P B 2
H23F H 0.8580 0.5893 0.7570 0.176 Uiso 0.632(3) 1 calc R U P B 2
C24' C 0.5853(9) 0.6096(3) 0.7263(7) 0.083(2) Uani 0.632(3) 1 d D U P B 2
H24D H 0.4876 0.6009 0.7039 0.125 Uiso 0.632(3) 1 calc R U P B 2
H24E H 0.6368 0.6185 0.6712 0.125 Uiso 0.632(3) 1 calc R U P B 2
H24F H 0.5856 0.6380 0.7702 0.125 Uiso 0.632(3) 1 calc R U P B 2
C25' C 0.6916(5) 0.44330(18) 0.4944(3) 0.0391(10) Uani 0.632(3) 1 d D U P B 2
H25B H 0.6083 0.4212 0.4772 0.047 Uiso 0.632(3) 1 calc R U P B 2
C26' C 0.6983(6) 0.4814(2) 0.4151(4) 0.0579(11) Uani 0.632(3) 1 d D U P B 2
H26D H 0.6141 0.5027 0.4122 0.087 Uiso 0.632(3) 1 calc R U P B 2
H26E H 0.7019 0.4642 0.3537 0.087 Uiso 0.632(3) 1 calc R U P B 2
H26F H 0.7831 0.5020 0.4281 0.087 Uiso 0.632(3) 1 calc R U P B 2
C27' C 0.8234(5) 0.4109(2) 0.5041(4) 0.0560(10) Uani 0.632(3) 1 d D U P B 2
H27D H 0.8176 0.3873 0.5571 0.084 Uiso 0.632(3) 1 calc R U P B 2
H27E H 0.9071 0.4320 0.5172 0.084 Uiso 0.632(3) 1 calc R U P B 2
H27F H 0.8305 0.3924 0.4444 0.084 Uiso 0.632(3) 1 calc R U P B 2
O1 O 0.1273(12) 0.2661(5) 0.9108(11) 0.147(2) Uani 0.410(9) 1 d G U P C 1
C28 C 0.1651(12) 0.2162(4) 0.8841(11) 0.111(2) Uani 0.410(9) 1 d G U P C 1
H28A H 0.0918 0.2021 0.8368 0.133 Uiso 0.410(9) 1 calc R U P C 1
H28B H 0.1747 0.1942 0.9411 0.133 Uiso 0.410(9) 1 calc R U P C 1
C29 C 0.3068(12) 0.2205(4) 0.8402(8) 0.1009(19) Uani 0.410(9) 1 d G U P C 1
H29A H 0.2928 0.2277 0.7706 0.121 Uiso 0.410(9) 1 calc R U P C 1
H29B H 0.3639 0.1897 0.8507 0.121 Uiso 0.410(9) 1 calc R U P C 1
C30 C 0.3756(11) 0.2649(6) 0.8965(13) 0.159(3) Uani 0.410(9) 1 d G U P C 1
H30A H 0.4201 0.2543 0.9600 0.191 Uiso 0.410(9) 1 calc R U P C 1
H30B H 0.4471 0.2815 0.8604 0.191 Uiso 0.410(9) 1 calc R U P C 1
C31 C 0.2474(17) 0.2987(4) 0.9061(12) 0.150(3) Uani 0.410(9) 1 d G U P C 1
H31A H 0.2621 0.3192 0.9651 0.180 Uiso 0.410(9) 1 calc R U P C 1
H31B H 0.2323 0.3213 0.8502 0.180 Uiso 0.410(9) 1 calc R U P C 1
O1' O 0.1420(9) 0.2566(3) 0.9397(7) 0.147(2) Uani 0.590(9) 1 d G U P C 2
C28' C 0.1947(8) 0.3024(2) 0.9022(6) 0.111(2) Uani 0.590(9) 1 d G U P C 2
H28C H 0.2191 0.3265 0.9547 0.133 Uiso 0.590(9) 1 calc R U P C 2
H28D H 0.1226 0.3177 0.8557 0.133 Uiso 0.590(9) 1 calc R U P C 2
C29' C 0.3268(8) 0.2884(3) 0.8528(6) 0.1009(19) Uani 0.590(9) 1 d G U P C 2
H29C H 0.4127 0.2886 0.8986 0.121 Uiso 0.590(9) 1 calc R U P C 2
H29D H 0.3409 0.3113 0.7989 0.121 Uiso 0.590(9) 1 calc R U P C 2
C30' C 0.2895(11) 0.2354(3) 0.8170(7) 0.159(3) Uani 0.590(9) 1 d G U P C 2
H30C H 0.2273 0.2360 0.7563 0.191 Uiso 0.590(9) 1 calc R U P C 2
H30D H 0.3755 0.2157 0.8078 0.191 Uiso 0.590(9) 1 calc R U P C 2
C31' C 0.2119(11) 0.2147(2) 0.8999(8) 0.150(3) Uani 0.590(9) 1 d G U P C 2
H31C H 0.1420 0.1892 0.8761 0.180 Uiso 0.590(9) 1 calc R U P C 2
H31D H 0.2799 0.1993 0.9491 0.180 Uiso 0.590(9) 1 calc R U P C 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
Cr N7 1.773(2) . ?
Cr N5 2.068(17) . ?
Cr N1 2.103(2) . ?
Cr N3 2.110(2) . ?
Cr N5' 2.112(10) . ?
B1 N6' 1.528(9) . ?
B1 N2 1.552(3) . ?
B1 N4 1.553(4) . ?
B1 N6 1.606(16) . ?
N7 N7 1.214(4) 3_667 ?
N1 C1 1.329(3) . ?
N1 N2 1.374(3) . ?
N2 C3 1.359(3) . ?
C1 C2 1.393(4) . ?
C1 C4 1.509(4) . ?
C2 C3 1.377(4) . ?
C3 C7 1.506(4) . ?
C4 C6 1.513(6) . ?
C4 C5 1.515(5) . ?
C7 C8 1.518(4) . ?
C7 C9 1.523(5) . ?
N3 C10 1.336(4) . ?
N3 N4 1.375(3) . ?
N4 C12 1.352(3) . ?
C10 C11 1.385(4) . ?
C10 C13 1.512(4) . ?
C11 C12 1.384(4) . ?
C12 C16 1.503(4) . ?
C13 C14 1.519(5) . ?
C13 C15 1.521(5) . ?
C16 C18 1.527(5) . ?
C16 C17 1.532(5) . ?
N5 C19 1.332(12) . ?
N5 N6 1.372(12) . ?
N6 C21 1.354(11) . ?
C19 C20 1.379(12) . ?
C19 C22 1.505(12) . ?
C20 C21 1.379(10) . ?
C21 C25 1.500(10) . ?
C22 C23 1.488(13) . ?
C22 C24 1.489(14) . ?
C25 C26 1.513(10) . ?
C25 C27 1.517(10) . ?
N5' C19' 1.327(8) . ?
N5' N6' 1.377(7) . ?
N6' C21' 1.350(7) . ?
C19' C20' 1.397(8) . ?
C19' C22' 1.518(8) . ?
C20' C21' 1.382(7) . ?
C21' C25' 1.508(6) . ?
C22' C23' 1.521(11) . ?
C22' C24' 1.524(9) . ?
C25' C26' 1.515(6) . ?
C25' C27' 1.520(6) . ?
O1 C31 1.4431 . ?
O1 C28 1.4432 . ?
C28 C29 1.5350 . ?
C29 C30 1.5388 . ?
C30 C31 1.5348 . ?
O1' C31' 1.4431 . ?
O1' C28' 1.4435 . ?
C28' C29' 1.5350 . ?
C29' C30' 1.5385 . ?
C30' C31' 1.5349 . ?

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
N7 Cr N5 123.2(5) . . ?
N7 Cr N1 128.75(9) . . ?
N5 Cr N1 86.2(7) . . ?
N7 Cr N3 129.22(10) . . ?
N5 Cr N3 87.8(7) . . ?
N1 Cr N3 87.96(9) . . ?
N7 Cr N5' 124.3(3) . . ?
N1 Cr N5' 87.5(4) . . ?
N3 Cr N5' 84.9(4) . . ?
N6' B1 N2 111.9(6) . . ?
N6' B1 N4 106.3(6) . . ?
N2 B1 N4 108.8(2) . . ?
N2 B1 N6 104.5(10) . . ?
N4 B1 N6 112.4(10) . . ?
N7 N7 Cr 176.9(3) 3_667 . ?
C1 N1 N2 107.6(2) . . ?
C1 N1 Cr 133.57(18) . . ?
N2 N1 Cr 118.82(15) . . ?
C3 N2 N1 108.8(2) . . ?
C3 N2 B1 132.6(2) . . ?
N1 N2 B1 118.52(19) . . ?
N1 C1 C2 109.6(2) . . ?
N1 C1 C4 120.5(2) . . ?
C2 C1 C4 130.0(3) . . ?
C3 C2 C1 106.2(2) . . ?
N2 C3 C2 107.8(2) . . ?
N2 C3 C7 123.9(2) . . ?
C2 C3 C7 128.3(2) . . ?
C1 C4 C6 110.4(3) . . ?
C1 C4 C5 112.1(3) . . ?
C6 C4 C5 110.3(3) . . ?
C3 C7 C8 110.2(3) . . ?
C3 C7 C9 110.4(3) . . ?
C8 C7 C9 110.0(3) . . ?
C10 N3 N4 107.3(2) . . ?
C10 N3 Cr 134.68(18) . . ?
N4 N3 Cr 117.92(16) . . ?
C12 N4 N3 109.2(2) . . ?
C12 N4 B1 131.3(2) . . ?
N3 N4 B1 119.4(2) . . ?
N3 C10 C11 109.5(2) . . ?
N3 C10 C13 120.6(3) . . ?
C11 C10 C13 129.9(3) . . ?
C12 C11 C10 106.3(3) . . ?
N4 C12 C11 107.6(2) . . ?
N4 C12 C16 122.7(3) . . ?
C11 C12 C16 129.6(3) . . ?
C10 C13 C14 111.6(3) . . ?
C10 C13 C15 111.4(3) . . ?
C14 C13 C15 109.5(3) . . ?
C12 C16 C18 110.3(3) . . ?
C12 C16 C17 111.4(3) . . ?
C18 C16 C17 110.1(3) . . ?
C19 N5 N6 107.5(12) . . ?
C19 N5 Cr 132.8(12) . . ?
N6 N5 Cr 119.6(11) . . ?
C21 N6 N5 108.9(11) . . ?
C21 N6 B1 133.4(12) . . ?
N5 N6 B1 117.4(11) . . ?
N5 C19 C20 109.6(10) . . ?
N5 C19 C22 118.7(14) . . ?
C20 C19 C22 131.7(14) . . ?
C19 C20 C21 106.4(9) . . ?
N6 C21 C20 107.6(9) . . ?
N6 C21 C25 123.2(10) . . ?
C20 C21 C25 129.2(9) . . ?
C23 C22 C24 115.9(14) . . ?
C23 C22 C19 112.0(13) . . ?
C24 C22 C19 114.0(13) . . ?
C21 C25 C26 110.9(7) . . ?
C21 C25 C27 111.2(7) . . ?
C26 C25 C27 110.6(7) . . ?
C19' N5' N6' 107.5(7) . . ?
C19' N5' Cr 134.3(7) . . ?
N6' N5' Cr 118.1(6) . . ?
C21' N6' N5' 109.8(7) . . ?
C21' N6' B1 130.7(7) . . ?
N5' N6' B1 119.4(7) . . ?
N5' C19' C20' 109.0(6) . . ?
N5' C19' C22' 120.0(8) . . ?
C20' C19' C22' 131.0(8) . . ?
C21' C20' C19' 106.9(5) . . ?
N6' C21' C20' 106.9(5) . . ?
N6' C21' C25' 123.4(6) . . ?
C20' C21' C25' 129.7(5) . . ?
C19' C22' C23' 110.0(8) . . ?
C19' C22' C24' 110.3(7) . . ?
C23' C22' C24' 108.0(8) . . ?
C21' C25' C26' 111.4(4) . . ?
C21' C25' C27' 110.2(4) . . ?
C26' C25' C27' 111.2(4) . . ?
C31 O1 C28 109.5 . . ?
O1 C28 C29 106.4 . . ?
C28 C29 C30 101.5 . . ?
C31 C30 C29 101.5 . . ?
O1 C31 C30 106.4 . . ?
C31' O1' C28' 109.5 . . ?
O1' C28' C29' 106.4 . . ?
C28' C29' C30' 101.5 . . ?
C31' C30' C29' 101.5 . . ?
O1' C31' C30' 106.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C3 0.5(3) . . . . ?
Cr N1 N2 C3 -178.78(17) . . . . ?
C1 N1 N2 B1 -177.0(2) . . . . ?
Cr N1 N2 B1 3.7(3) . . . . ?
N6' B1 N2 C3 -121.3(5) . . . . ?
N4 B1 N2 C3 121.5(3) . . . . ?
N6 B1 N2 C3 -118.2(8) . . . . ?
N6' B1 N2 N1 55.5(5) . . . . ?
N4 B1 N2 N1 -61.7(3) . . . . ?
N6 B1 N2 N1 58.5(8) . . . . ?
N2 N1 C1 C2 -0.2(3) . . . . ?
Cr N1 C1 C2 179.0(2) . . . . ?
N2 N1 C1 C4 -179.7(3) . . . . ?
Cr N1 C1 C4 -0.6(4) . . . . ?
N1 C1 C2 C3 -0.2(4) . . . . ?
C4 C1 C2 C3 179.3(3) . . . . ?
N1 N2 C3 C2 -0.7(3) . . . . ?
B1 N2 C3 C2 176.3(3) . . . . ?
N1 N2 C3 C7 178.7(2) . . . . ?
B1 N2 C3 C7 -4.3(5) . . . . ?
C1 C2 C3 N2 0.5(3) . . . . ?
C1 C2 C3 C7 -178.8(3) . . . . ?
N1 C1 C4 C6 92.3(4) . . . . ?
C2 C1 C4 C6 -87.2(5) . . . . ?
N1 C1 C4 C5 -144.3(3) . . . . ?
C2 C1 C4 C5 36.3(5) . . . . ?
N2 C3 C7 C8 -118.6(3) . . . . ?
C2 C3 C7 C8 60.6(5) . . . . ?
N2 C3 C7 C9 119.7(4) . . . . ?
C2 C3 C7 C9 -61.1(4) . . . . ?
C10 N3 N4 C12 -0.5(3) . . . . ?
Cr N3 N4 C12 -177.36(17) . . . . ?
C10 N3 N4 B1 176.2(2) . . . . ?
Cr N3 N4 B1 -0.7(3) . . . . ?
N6' B1 N4 C12 115.0(5) . . . . ?
N2 B1 N4 C12 -124.3(3) . . . . ?
N6 B1 N4 C12 120.5(8) . . . . ?
N6' B1 N4 N3 -60.7(5) . . . . ?
N2 B1 N4 N3 60.0(3) . . . . ?
N6 B1 N4 N3 -55.2(8) . . . . ?
N4 N3 C10 C11 0.5(3) . . . . ?
Cr N3 C10 C11 176.6(2) . . . . ?
N4 N3 C10 C13 -179.0(3) . . . . ?
Cr N3 C10 C13 -2.9(4) . . . . ?
N3 C10 C11 C12 -0.3(3) . . . . ?
C13 C10 C11 C12 179.2(3) . . . . ?
N3 N4 C12 C11 0.3(3) . . . . ?
B1 N4 C12 C11 -175.8(3) . . . . ?
N3 N4 C12 C16 -176.8(2) . . . . ?
B1 N4 C12 C16 7.1(4) . . . . ?
C10 C11 C12 N4 0.0(3) . . . . ?
C10 C11 C12 C16 176.9(3) . . . . ?
N3 C10 C13 C14 -165.8(3) . . . . ?
C11 C10 C13 C14 14.8(5) . . . . ?
N3 C10 C13 C15 71.4(4) . . . . ?
C11 C10 C13 C15 -108.0(4) . . . . ?
N4 C12 C16 C18 72.3(4) . . . . ?
C11 C12 C16 C18 -104.1(4) . . . . ?
N4 C12 C16 C17 -165.1(3) . . . . ?
C11 C12 C16 C17 18.4(4) . . . . ?
C19 N5 N6 C21 0.0(13) . . . . ?
Cr N5 N6 C21 -176(2) . . . . ?
C19 N5 N6 B1 -174(3) . . . . ?
Cr N5 N6 B1 10.1(9) . . . . ?
N6' B1 N6 C21 -80(6) . . . . ?
N2 B1 N6 C21 120(3) . . . . ?
N4 B1 N6 C21 -122(3) . . . . ?
N6' B1 N6 N5 91(7) . . . . ?
N2 B1 N6 N5 -67.7(9) . . . . ?
N4 B1 N6 N5 50.1(10) . . . . ?
N6 N5 C19 C20 -1.5(19) . . . . ?
Cr N5 C19 C20 174(2) . . . . ?
N6 N5 C19 C22 178.2(12) . . . . ?
Cr N5 C19 C22 -6(4) . . . . ?
N5 C19 C20 C21 2(2) . . . . ?
C22 C19 C20 C21 -177.2(18) . . . . ?
N5 N6 C21 C20 1.6(13) . . . . ?
B1 N6 C21 C20 174(2) . . . . ?
N5 N6 C21 C25 -177.2(9) . . . . ?
B1 N6 C21 C25 -5(4) . . . . ?
C19 C20 C21 N6 -2.4(18) . . . . ?
C19 C20 C21 C25 176.3(13) . . . . ?
N5 C19 C22 C23 83(3) . . . . ?
C20 C19 C22 C23 -98(3) . . . . ?
N5 C19 C22 C24 -143(2) . . . . ?
C20 C19 C22 C24 36(3) . . . . ?
N6 C21 C25 C26 -151.4(17) . . . . ?
C20 C21 C25 C26 30.1(14) . . . . ?
N6 C21 C25 C27 85.1(18) . . . . ?
C20 C21 C25 C27 -93.3(12) . . . . ?
C19' N5' N6' C21' 0.1(7) . . . . ?
Cr N5' N6' C21' 176.3(12) . . . . ?
C19' N5' N6' B1 -176.6(15) . . . . ?
Cr N5' N6' B1 -0.4(6) . . . . ?
N2 B1 N6' C21' 126.7(13) . . . . ?
N4 B1 N6' C21' -114.6(13) . . . . ?
N6 B1 N6' C21' 105(7) . . . . ?
N2 B1 N6' N5' -57.5(6) . . . . ?
N4 B1 N6' N5' 61.2(6) . . . . ?
N6 B1 N6' N5' -79(6) . . . . ?
N6' N5' C19' C20' 0.2(10) . . . . ?
Cr N5' C19' C20' -175.1(12) . . . . ?
N6' N5' C19' C22' 177.8(7) . . . . ?
Cr N5' C19' C22' 2(2) . . . . ?
N5' C19' C20' C21' -0.5(12) . . . . ?
C22' C19' C20' C21' -177.7(10) . . . . ?
N5' N6' C21' C20' -0.4(7) . . . . ?
B1 N6' C21' C20' 175.8(12) . . . . ?
N5' N6' C21' C25' -179.2(5) . . . . ?
B1 N6' C21' C25' -3.1(18) . . . . ?
C19' C20' C21' N6' 0.5(9) . . . . ?
C19' C20' C21' C25' 179.3(7) . . . . ?
N5' C19' C22' C23' 111.7(13) . . . . ?
C20' C19' C22' C23' -71.4(13) . . . . ?
N5' C19' C22' C24' -129.3(13) . . . . ?
C20' C19' C22' C24' 47.6(15) . . . . ?
N6' C21' C25' C26' 159.2(9) . . . . ?
C20' C21' C25' C26' -19.4(7) . . . . ?
N6' C21' C25' C27' -77.0(9) . . . . ?
C20' C21' C25' C27' 104.4(6) . . . . ?
C31 O1 C28 C29 -12.4 . . . . ?
O1 C28 C29 C30 31.5 . . . . ?
C28 C29 C30 C31 -37.4 . . . . ?
C28 O1 C31 C30 -12.3 . . . . ?
C29 C30 C31 O1 31.5 . . . . ?
C31' O1' C28' C29' -12.4 . . . . ?
O1' C28' C29' C30' 31.5 . . . . ?
C28' C29' C30' C31' -37.4 . . . . ?
C28' O1' C31' C30' -12.3 . . . . ?
C29' C30' C31' O1' 31.5 . . . . ?

_refine_diff_density_max         0.679
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.061

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_kla0300s-sr
_database_code_depnum_ccdc_archive 'CCDC 1058337'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_CHEMW03_kla0300s-sr         
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: see _platon_squeeze_details
;
# end Validation Reply Form



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H58 B Cr N6 O5'
_chemical_formula_weight         693.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   14.441(2)
_cell_length_b                   14.441(2)
_cell_length_c                   9.8961(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1787.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1267
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      17.27

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             746
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9644
_exptl_absorpt_correction_T_max  0.9704
_exptl_absorpt_process_details   'APEX2 (Bruker, 2007)'

_exptl_special_details           
; 
Data collection is performed with four batch runs at 
φ = 0.00 ° (600 frames), at φ = 90.00 ° 
(600 frames), at φ = 180 ° (600 frames) and 
at φ = 270 ° (600 frames). 
Frame width = 0.30 \& in ω. 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            21145
_diffrn_reflns_av_R_equivalents  0.1104
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         26.33
_reflns_number_total             2437
_reflns_number_gt                1387
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0993P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2437
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.1940
_refine_ls_wR_factor_gt          0.1657
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.6667 0.3333 -0.09440(9) 0.0482(4) Uani 1 3 d S . .
B1 B 0.6667 0.3333 0.2263(6) 0.0447(18) Uani 1 3 d S . .
H1 H 0.6667 0.3333 0.3273 0.054 Uiso 1 3 calc SR . .
N1 N 0.7738(2) 0.3184(2) 0.0350(3) 0.0455(8) Uani 1 1 d . . .
N2 N 0.7545(2) 0.3119(2) 0.1721(3) 0.0444(8) Uani 1 1 d . . .
O1 O 0.8356(4) 0.4906(4) -0.2810(5) 0.150(2) Uani 1 1 d . . .
C1 C 0.8560(3) 0.3021(3) 0.0175(4) 0.0492(9) Uani 1 1 d . . .
C2 C 0.8882(3) 0.2826(3) 0.1418(4) 0.0567(10) Uani 1 1 d . . .
H2 H 0.9441 0.2674 0.1573 0.068 Uiso 1 1 calc R . .
C3 C 0.8234(3) 0.2895(3) 0.2369(4) 0.0519(10) Uani 1 1 d . . .
C4 C 0.9060(3) 0.3068(3) -0.1186(4) 0.0605(11) Uani 1 1 d . . .
H4 H 0.8599 0.3124 -0.1898 0.073 Uiso 1 1 calc R . .
C5 C 0.9110(5) 0.2050(4) -0.1454(5) 0.0946(17) Uani 1 1 d . . .
H5A H 0.9569 0.1985 -0.0777 0.142 Uiso 1 1 calc R . .
H5B H 0.9404 0.2087 -0.2358 0.142 Uiso 1 1 calc R . .
H5C H 0.8389 0.1427 -0.1400 0.142 Uiso 1 1 calc R . .
C6 C 1.0162(4) 0.4048(4) -0.1286(5) 0.0841(15) Uani 1 1 d . . .
H6A H 1.0101 0.4693 -0.1233 0.126 Uiso 1 1 calc R . .
H6B H 1.0490 0.4039 -0.2149 0.126 Uiso 1 1 calc R . .
H6C H 1.0608 0.4046 -0.0540 0.126 Uiso 1 1 calc R . .
C7 C 0.8227(4) 0.2755(4) 0.3887(4) 0.0615(11) Uani 1 1 d . . .
H7 H 0.7502 0.2559 0.4237 0.074 Uiso 1 1 calc R . .
C8 C 0.8447(7) 0.1872(5) 0.4234(6) 0.137(3) Uani 1 1 d . . .
H8A H 0.9188 0.2090 0.3998 0.205 Uiso 1 1 calc R . .
H8B H 0.7959 0.1227 0.3726 0.205 Uiso 1 1 calc R . .
H8C H 0.8338 0.1722 0.5205 0.205 Uiso 1 1 calc R . .
C9 C 0.9009(6) 0.3745(5) 0.4526(5) 0.121(2) Uani 1 1 d . . .
H9A H 0.9728 0.3930 0.4226 0.181 Uiso 1 1 calc R . .
H9B H 0.8960 0.3656 0.5509 0.181 Uiso 1 1 calc R . .
H9C H 0.8867 0.4318 0.4272 0.181 Uiso 1 1 calc R . .
C10 C 0.7763(4) 0.4337(4) -0.2087(4) 0.0786(15) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 C10 1.895(5) . ?
Cr1 C10 1.895(5) 3_665 ?
Cr1 C10 1.895(5) 2_655 ?
Cr1 N1 2.100(3) 3_665 ?
Cr1 N1 2.100(3) 2_655 ?
Cr1 N1 2.100(3) . ?
B1 N2 1.545(4) 3_665 ?
B1 N2 1.545(4) 2_655 ?
B1 N2 1.545(4) . ?
N1 C1 1.333(4) . ?
N1 N2 1.379(4) . ?
N2 C3 1.352(5) . ?
O1 C10 1.104(5) . ?
C1 C2 1.392(5) . ?
C1 C4 1.513(5) . ?
C2 C3 1.365(5) . ?
C3 C7 1.515(5) . ?
C4 C6 1.515(6) . ?
C4 C5 1.530(6) . ?
C7 C9 1.450(7) . ?
C7 C8 1.500(7) . ?

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
C10 Cr1 C10 88.0(2) . 3_665 ?
C10 Cr1 C10 88.0(2) . 2_655 ?
C10 Cr1 C10 88.0(2) 3_665 2_655 ?
C10 Cr1 N1 178.12(16) . 3_665 ?
C10 Cr1 N1 93.76(16) 3_665 3_665 ?
C10 Cr1 N1 91.51(17) 2_655 3_665 ?
C10 Cr1 N1 91.51(17) . 2_655 ?
C10 Cr1 N1 178.12(16) 3_665 2_655 ?
C10 Cr1 N1 93.76(16) 2_655 2_655 ?
N1 Cr1 N1 86.70(11) 3_665 2_655 ?
C10 Cr1 N1 93.76(16) . . ?
C10 Cr1 N1 91.51(17) 3_665 . ?
C10 Cr1 N1 178.12(16) 2_655 . ?
N1 Cr1 N1 86.70(11) 3_665 . ?
N1 Cr1 N1 86.70(11) 2_655 . ?
N2 B1 N2 108.6(2) 3_665 2_655 ?
N2 B1 N2 108.6(2) 3_665 . ?
N2 B1 N2 108.6(2) 2_655 . ?
C1 N1 N2 106.4(3) . . ?
C1 N1 Cr1 134.9(2) . . ?
N2 N1 Cr1 118.3(2) . . ?
C3 N2 N1 109.6(3) . . ?
C3 N2 B1 131.3(3) . . ?
N1 N2 B1 119.0(3) . . ?
N1 C1 C2 109.7(3) . . ?
N1 C1 C4 123.7(3) . . ?
C2 C1 C4 126.6(4) . . ?
C3 C2 C1 106.5(4) . . ?
N2 C3 C2 107.7(3) . . ?
N2 C3 C7 123.1(3) . . ?
C2 C3 C7 129.3(4) . . ?
C1 C4 C6 110.7(3) . . ?
C1 C4 C5 111.2(4) . . ?
C6 C4 C5 110.7(4) . . ?
C9 C7 C8 110.3(5) . . ?
C9 C7 C3 110.5(4) . . ?
C8 C7 C3 110.5(4) . . ?
O1 C10 Cr1 175.8(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
C10 Cr1 N1 C1 -48.7(4) . . . . ?
C10 Cr1 N1 C1 39.4(4) 3_665 . . . ?
C10 Cr1 N1 C1 116(5) 2_655 . . . ?
N1 Cr1 N1 C1 133.1(4) 3_665 . . . ?
N1 Cr1 N1 C1 -140.0(4) 2_655 . . . ?
C10 Cr1 N1 N2 139.8(3) . . . . ?
C10 Cr1 N1 N2 -132.0(3) 3_665 . . . ?
C10 Cr1 N1 N2 -56(5) 2_655 . . . ?
N1 Cr1 N1 N2 -38.36(19) 3_665 . . . ?
N1 Cr1 N1 N2 48.52(18) 2_655 . . . ?
C1 N1 N2 C3 -1.2(4) . . . . ?
Cr1 N1 N2 C3 172.5(2) . . . . ?
C1 N1 N2 B1 176.8(2) . . . . ?
Cr1 N1 N2 B1 -9.5(3) . . . . ?
N2 B1 N2 C3 -117.6(5) 3_665 . . . ?
N2 B1 N2 C3 124.4(4) 2_655 . . . ?
N2 B1 N2 N1 64.9(3) 3_665 . . . ?
N2 B1 N2 N1 -53.1(4) 2_655 . . . ?
N2 N1 C1 C2 1.4(4) . . . . ?
Cr1 N1 C1 C2 -170.8(3) . . . . ?
N2 N1 C1 C4 -177.6(3) . . . . ?
Cr1 N1 C1 C4 10.2(6) . . . . ?
N1 C1 C2 C3 -1.1(5) . . . . ?
C4 C1 C2 C3 177.9(4) . . . . ?
N1 N2 C3 C2 0.6(4) . . . . ?
B1 N2 C3 C2 -177.1(3) . . . . ?
N1 N2 C3 C7 -179.2(3) . . . . ?
B1 N2 C3 C7 3.1(6) . . . . ?
C1 C2 C3 N2 0.3(4) . . . . ?
C1 C2 C3 C7 -180.0(4) . . . . ?
N1 C1 C4 C6 109.5(5) . . . . ?
C2 C1 C4 C6 -69.3(5) . . . . ?
N1 C1 C4 C5 -126.9(4) . . . . ?
C2 C1 C4 C5 54.2(6) . . . . ?
N2 C3 C7 C9 -96.1(5) . . . . ?
C2 C3 C7 C9 84.2(6) . . . . ?
N2 C3 C7 C8 141.6(5) . . . . ?
C2 C3 C7 C8 -38.1(7) . . . . ?
C10 Cr1 C10 O1 69(6) 3_665 . . . ?
C10 Cr1 C10 O1 -19(6) 2_655 . . . ?
N1 Cr1 C10 O1 -95(8) 3_665 . . . ?
N1 Cr1 C10 O1 -112(6) 2_655 . . . ?
N1 Cr1 C10 O1 161(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.053


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.024 229 52 'C4H10O. H2O'
_platon_squeeze_details          
;

PLATON Reference:
Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13.
Spek, A.L. (2009). Acta Cryst. D65, 148-155.

Void space analysis consistent with diethyl ether
and water, one each, per compound molecule.
;
####################################################################### 
# 
# 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_kla0138a
_database_code_depnum_ccdc_archive 'CCDC 1058338'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H58 B Cr N6 Si2'
_chemical_formula_weight         645.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.129(3)
_cell_length_b                   16.903(4)
_cell_length_c                   17.292(4)
_cell_angle_alpha                97.804(3)
_cell_angle_beta                 91.134(3)
_cell_angle_gamma                90.927(4)
_cell_volume                     3800.2(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    981
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      28.31

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_F_000             1396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    0.392
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9306
_exptl_absorpt_correction_T_max  0.9810
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 836.6
_diffrn_reflns_number            48008
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.552
_diffrn_reflns_theta_max         28.345
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18864
_reflns_number_gt                15536
_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. 
;

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0664P)²+1.6050P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18864
_refine_ls_number_parameters     825
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1350
_refine_ls_wR_factor_gt          0.1239
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.69804(2) 0.76436(2) 0.99681(2) 0.02884(7) Uani 1 1 d . . . . .
Cr2 Cr 0.74245(2) 0.27591(2) 0.47529(2) 0.03071(7) Uani 1 1 d . . . . .
B1 B 0.72332(17) 0.94055(13) 1.02678(13) 0.0359(4) Uani 1 1 d . . . . .
H1B H 0.7333(17) 1.0074(13) 1.0352(13) 0.043 Uiso 1 1 d . U . . .
B2 B 0.53465(15) 0.31785(12) 0.52508(12) 0.0327(4) Uani 1 1 d . . . . .
H2B H 0.4593(17) 0.3311(13) 0.5438(12) 0.039 Uiso 1 1 d . U . . .
N1 N 0.58074(11) 0.84177(9) 1.03642(9) 0.0323(3) Uani 1 1 d . . . . .
N2 N 0.61328(12) 0.92033(9) 1.04858(9) 0.0331(3) Uani 1 1 d . . . . .
N3 N 0.69635(12) 0.83759(9) 0.90360(9) 0.0335(3) Uani 1 1 d . . . . .
N4 N 0.73853(12) 0.90941(9) 0.93862(9) 0.0342(3) Uani 1 1 d . . . . .
N5 N 0.77671(12) 0.82553(10) 1.09844(9) 0.0356(3) Uani 1 1 d . . . . .
N6 N 0.79548(12) 0.90256(10) 1.08342(9) 0.0375(3) Uani 1 1 d . . . . .
N7 N 0.64618(11) 0.34855(9) 0.41628(9) 0.0340(3) Uani 1 1 d . . . . .
N8 N 0.55496(11) 0.36021(9) 0.45304(9) 0.0321(3) Uani 1 1 d . . . . .
N9 N 0.71443(11) 0.36804(9) 0.57110(9) 0.0319(3) Uani 1 1 d . . . . .
N10 N 0.61581(11) 0.34906(9) 0.58996(9) 0.0326(3) Uani 1 1 d . . . . .
N11 N 0.61769(12) 0.19310(9) 0.45407(9) 0.0344(3) Uani 1 1 d . . . . .
N12 N 0.53836(11) 0.22637(9) 0.49776(9) 0.0338(3) Uani 1 1 d . . . . .
Si1 Si 0.72125(5) 0.54505(3) 0.95596(4) 0.04263(13) Uani 1 1 d . . . . .
Si2 Si 0.96096(4) 0.72163(4) 0.93398(4) 0.04086(13) Uani 1 1 d . . . . .
Si3 Si 1.00376(4) 0.19736(4) 0.45417(4) 0.04366(13) Uani 1 1 d . . . . .
Si4 Si 0.79154(4) 0.15476(3) 0.63506(3) 0.03923(12) Uani 1 1 d . . . . .
C1 C 0.48692(14) 0.83900(11) 1.06505(10) 0.0343(4) Uani 1 1 d . . . . .
C2 C 0.45973(15) 0.91616(12) 1.09726(11) 0.0391(4) Uani 1 1 d . . . . .
H2A H 0.3976 0.9313 1.1219 0.047 Uiso 1 1 calc R U . . .
C3 C 0.54055(15) 0.96556(11) 1.08621(11) 0.0358(4) Uani 1 1 d . . . . .
C4 C 0.42461(14) 0.76239(12) 1.05758(12) 0.0415(4) Uani 1 1 d D U . . .
C5 C 0.4771(10) 0.6923(8) 1.0091(7) 0.0598(13) Uani 0.293(7) 1 d D U P A 1
H5A H 0.4349 0.6438 1.0079 0.090 Uiso 0.293(7) 1 calc R U P A 1
H5B H 0.5439 0.6842 1.0327 0.090 Uiso 0.293(7) 1 calc R U P A 1
H5C H 0.4858 0.7043 0.9557 0.090 Uiso 0.293(7) 1 calc R U P A 1
C6 C 0.3175(7) 0.7690(7) 1.0269(8) 0.0661(13) Uani 0.293(7) 1 d D U P A 1
H6A H 0.3194 0.7839 0.9740 0.099 Uiso 0.293(7) 1 calc R U P A 1
H6B H 0.2818 0.8100 1.0611 0.099 Uiso 0.293(7) 1 calc R U P A 1
H6C H 0.2816 0.7175 1.0254 0.099 Uiso 0.293(7) 1 calc R U P A 1
C7 C 0.4165(11) 0.7383(9) 1.1421(5) 0.0833(18) Uani 0.293(7) 1 d D U P A 1
H7A H 0.3935 0.7841 1.1780 0.125 Uiso 0.293(7) 1 calc R U P A 1
H7B H 0.4835 0.7220 1.1596 0.125 Uiso 0.293(7) 1 calc R U P A 1
H7C H 0.3675 0.6938 1.1412 0.125 Uiso 0.293(7) 1 calc R U P A 1
C5' C 0.4914(3) 0.6903(3) 1.0418(4) 0.0598(13) Uani 0.707(7) 1 d D . P A 2
H5'1 H 0.4486 0.6418 1.0322 0.090 Uiso 0.707(7) 1 calc R U P A 2
H5'2 H 0.5365 0.6875 1.0872 0.090 Uiso 0.707(7) 1 calc R U P A 2
H5'3 H 0.5326 0.6949 0.9959 0.090 Uiso 0.707(7) 1 calc R U P A 2
C6' C 0.3489(4) 0.7638(3) 0.9878(3) 0.0661(13) Uani 0.707(7) 1 d D . P A 2
H6'1 H 0.3021 0.7176 0.9844 0.099 Uiso 0.707(7) 1 calc R U P A 2
H6'2 H 0.3868 0.7615 0.9393 0.099 Uiso 0.707(7) 1 calc R U P A 2
H6'3 H 0.3100 0.8131 0.9955 0.099 Uiso 0.707(7) 1 calc R U P A 2
C7' C 0.3640(5) 0.7602(3) 1.1315(3) 0.0833(18) Uani 0.707(7) 1 d D . P A 2
H7'1 H 0.3234 0.7105 1.1268 0.125 Uiso 0.707(7) 1 calc R U P A 2
H7'2 H 0.3186 0.8059 1.1387 0.125 Uiso 0.707(7) 1 calc R U P A 2
H7'3 H 0.4110 0.7627 1.1766 0.125 Uiso 0.707(7) 1 calc R U P A 2
C8 C 0.55245(18) 1.05360(12) 1.10928(13) 0.0453(5) Uani 1 1 d . . . . .
H8A H 0.5702 1.0789 1.0635 0.068 Uiso 1 1 calc R U . . .
H8B H 0.6067 1.0646 1.1493 0.068 Uiso 1 1 calc R U . . .
H8C H 0.4883 1.0752 1.1302 0.068 Uiso 1 1 calc R U . . .
C9 C 0.70117(14) 0.83728(11) 0.82670(11) 0.0341(4) Uani 1 1 d . . . . .
C10 C 0.74899(16) 0.90790(12) 0.81083(12) 0.0417(4) Uani 1 1 d . . . . .
H10A H 0.7627 0.9226 0.7609 0.050 Uiso 1 1 calc R U . . .
C11 C 0.77204(15) 0.95163(11) 0.88217(12) 0.0385(4) Uani 1 1 d . . . . .
C12 C 0.65466(16) 0.77057(12) 0.76842(11) 0.0409(4) Uani 1 1 d D U . . .
C13 C 0.5650(3) 0.7321(2) 0.8095(2) 0.0601(9) Uani 0.661(3) 1 d D U P B 1
H13A H 0.5917 0.7090 0.8546 0.090 Uiso 0.661(3) 1 calc R U P B 1
H13B H 0.5315 0.6901 0.7726 0.090 Uiso 0.661(3) 1 calc R U P B 1
H13C H 0.5155 0.7732 0.8271 0.090 Uiso 0.661(3) 1 calc R U P B 1
C14 C 0.7326(3) 0.7055(2) 0.7483(2) 0.0612(9) Uani 0.661(3) 1 d D U P B 1
H14A H 0.7576 0.6869 0.7964 0.092 Uiso 0.661(3) 1 calc R U P B 1
H14B H 0.7898 0.7271 0.7217 0.092 Uiso 0.661(3) 1 calc R U P B 1
H14C H 0.7006 0.6607 0.7140 0.092 Uiso 0.661(3) 1 calc R U P B 1
C15 C 0.6160(4) 0.8030(2) 0.6984(2) 0.0702(11) Uani 0.661(3) 1 d D U P B 1
H15A H 0.5716 0.8480 0.7144 0.105 Uiso 0.661(3) 1 calc R U P B 1
H15B H 0.5773 0.7612 0.6647 0.105 Uiso 0.661(3) 1 calc R U P B 1
H15C H 0.6735 0.8212 0.6697 0.105 Uiso 0.661(3) 1 calc R U P B 1
C13' C 0.7146(6) 0.7661(5) 0.6879(4) 0.0601(9) Uani 0.339(3) 1 d D . P B 2
H13D H 0.7863 0.7543 0.6971 0.090 Uiso 0.339(3) 1 calc R U P B 2
H13E H 0.7100 0.8174 0.6677 0.090 Uiso 0.339(3) 1 calc R U P B 2
H13F H 0.6841 0.7238 0.6496 0.090 Uiso 0.339(3) 1 calc R U P B 2
C14' C 0.5454(5) 0.7927(5) 0.7430(4) 0.0612(9) Uani 0.339(3) 1 d D . P B 2
H14D H 0.4993 0.7916 0.7867 0.092 Uiso 0.339(3) 1 calc R U P B 2
H14E H 0.5212 0.7541 0.6987 0.092 Uiso 0.339(3) 1 calc R U P B 2
H14F H 0.5470 0.8464 0.7276 0.092 Uiso 0.339(3) 1 calc R U P B 2
C15' C 0.6536(7) 0.6897(4) 0.7917(4) 0.0702(11) Uani 0.339(3) 1 d D . P B 2
H15D H 0.6144 0.6898 0.8393 0.105 Uiso 0.339(3) 1 calc R U P B 2
H15E H 0.7236 0.6737 0.8014 0.105 Uiso 0.339(3) 1 calc R U P B 2
H15F H 0.6220 0.6519 0.7497 0.105 Uiso 0.339(3) 1 calc R U P B 2
C16 C 0.82565(18) 1.03088(13) 0.89970(15) 0.0524(5) Uani 1 1 d . . . . .
H16A H 0.8869 1.0256 0.9317 0.079 Uiso 1 1 calc R U . . .
H16B H 0.7802 1.0694 0.9281 0.079 Uiso 1 1 calc R U . . .
H16C H 0.8450 1.0496 0.8507 0.079 Uiso 1 1 calc R U . . .
C17 C 0.82971(15) 0.81628(13) 1.16359(11) 0.0414(4) Uani 1 1 d . . . . .
C18 C 0.88385(17) 0.88785(15) 1.18976(13) 0.0507(5) Uani 1 1 d . . . . .
H18A H 0.9281 0.8977 1.2343 0.061 Uiso 1 1 calc R U . . .
C19 C 0.86065(16) 0.94036(14) 1.13891(13) 0.0459(5) Uani 1 1 d . . . . .
C20 C 0.82422(17) 0.73997(15) 1.19998(12) 0.0476(5) Uani 1 1 d . . . . .
C21 C 0.71705(19) 0.70271(17) 1.18780(15) 0.0603(6) Uani 1 1 d . . . . .
H21A H 0.6669 0.7417 1.2091 0.091 Uiso 1 1 calc R U . . .
H21B H 0.7126 0.6553 1.2146 0.091 Uiso 1 1 calc R U . . .
H21C H 0.7031 0.6873 1.1319 0.091 Uiso 1 1 calc R U . . .
C22 C 0.9022(2) 0.67996(16) 1.16368(14) 0.0580(6) Uani 1 1 d . . . . .
H22A H 0.9709 0.7037 1.1715 0.087 Uiso 1 1 calc R U . . .
H22B H 0.8872 0.6665 1.1076 0.087 Uiso 1 1 calc R U . . .
H22C H 0.8984 0.6314 1.1887 0.087 Uiso 1 1 calc R U . . .
C23 C 0.8478(2) 0.75953(19) 1.28813(13) 0.0647(7) Uani 1 1 d . . . . .
H23A H 0.7986 0.7981 1.3118 0.097 Uiso 1 1 calc R U . . .
H23B H 0.9168 0.7824 1.2963 0.097 Uiso 1 1 calc R U . . .
H23C H 0.8429 0.7105 1.3124 0.097 Uiso 1 1 calc R U . . .
C24 C 0.89615(19) 1.02495(15) 1.13950(15) 0.0587(6) Uani 1 1 d . . . . .
H24A H 0.9287 1.0305 1.0900 0.088 Uiso 1 1 calc R U . . .
H24B H 0.9453 1.0394 1.1827 0.088 Uiso 1 1 calc R U . . .
H24C H 0.8377 1.0604 1.1462 0.088 Uiso 1 1 calc R U . . .
C25 C 0.75485(14) 0.65255(11) 0.96651(10) 0.0329(4) Uani 1 1 d . . . . .
C26 C 0.82738(14) 0.70259(11) 0.95774(10) 0.0331(4) Uani 1 1 d . . . . .
C27 C 0.8250(2) 0.48235(15) 0.90970(17) 0.0629(7) Uani 1 1 d . . . . .
H27A H 0.8848 0.4866 0.9449 0.094 Uiso 1 1 calc R U . . .
H27B H 0.8433 0.5010 0.8604 0.094 Uiso 1 1 calc R U . . .
H27C H 0.8015 0.4265 0.8994 0.094 Uiso 1 1 calc R U . . .
C28 C 0.60341(19) 0.52555(15) 0.89303(17) 0.0600(6) Uani 1 1 d . . . . .
H28A H 0.6141 0.5452 0.8430 0.090 Uiso 1 1 calc R U . . .
H28B H 0.5460 0.5533 0.9193 0.090 Uiso 1 1 calc R U . . .
H28C H 0.5884 0.4680 0.8839 0.090 Uiso 1 1 calc R U . . .
C29 C 0.6967(3) 0.51352(16) 1.05347(16) 0.0683(7) Uani 1 1 d . . . . .
H29A H 0.7578 0.5241 1.0870 0.103 Uiso 1 1 calc R U . . .
H29B H 0.6798 0.4563 1.0469 0.103 Uiso 1 1 calc R U . . .
H29C H 0.6397 0.5436 1.0776 0.103 Uiso 1 1 calc R U . . .
C30 C 1.0398(2) 0.6317(2) 0.9308(3) 0.1080(15) Uani 1 1 d . . . . .
H30A H 1.0297 0.6070 0.9782 0.162 Uiso 1 1 calc R U . . .
H30B H 1.1118 0.6468 0.9274 0.162 Uiso 1 1 calc R U . . .
H30C H 1.0198 0.5935 0.8849 0.162 Uiso 1 1 calc R U . . .
C31 C 1.0166(3) 0.8022(3) 1.0054(2) 0.1152(17) Uani 1 1 d . . . . .
H31A H 1.0229 0.7835 1.0566 0.173 Uiso 1 1 calc R U . . .
H31B H 0.9723 0.8486 1.0094 0.173 Uiso 1 1 calc R U . . .
H31C H 1.0841 0.8172 0.9884 0.173 Uiso 1 1 calc R U . . .
C32 C 0.9684(2) 0.7558(2) 0.8360(2) 0.0869(11) Uani 1 1 d . . . . .
H32A H 0.9272 0.8035 0.8352 0.130 Uiso 1 1 calc R U . . .
H32B H 0.9424 0.7133 0.7959 0.130 Uiso 1 1 calc R U . . .
H32C H 1.0394 0.7685 0.8255 0.130 Uiso 1 1 calc R U . . .
C33 C 0.64420(15) 0.39057(11) 0.35629(11) 0.0367(4) Uani 1 1 d . . . . .
C34 C 0.55074(16) 0.42911(12) 0.35411(12) 0.0411(4) Uani 1 1 d . . . . .
H34A H 0.5292 0.4625 0.3172 0.049 Uiso 1 1 calc R U . . .
C35 C 0.49594(14) 0.40887(11) 0.41628(11) 0.0362(4) Uani 1 1 d . . . . .
C36 C 0.73279(17) 0.39263(14) 0.30200(12) 0.0464(5) Uani 1 1 d . . . . .
C37 C 0.8240(2) 0.3492(2) 0.32969(18) 0.0759(9) Uani 1 1 d . . . . .
H37A H 0.8465 0.3750 0.3816 0.114 Uiso 1 1 calc R U . . .
H37B H 0.8796 0.3513 0.2930 0.114 Uiso 1 1 calc R U . . .
H37C H 0.8048 0.2934 0.3324 0.114 Uiso 1 1 calc R U . . .
C38 C 0.7004(3) 0.3522(3) 0.22078(17) 0.130(2) Uani 1 1 d . . . . .
H38A H 0.6463 0.3829 0.1997 0.195 Uiso 1 1 calc R U . . .
H38B H 0.6752 0.2980 0.2241 0.195 Uiso 1 1 calc R U . . .
H38C H 0.7590 0.3499 0.1864 0.195 Uiso 1 1 calc R U . . .
C39 C 0.7657(3) 0.4789(2) 0.2994(3) 0.1140(16) Uani 1 1 d . . . . .
H39A H 0.7797 0.5054 0.3526 0.171 Uiso 1 1 calc R U . . .
H39B H 0.7111 0.5067 0.2752 0.171 Uiso 1 1 calc R U . . .
H39C H 0.8274 0.4802 0.2686 0.171 Uiso 1 1 calc R U . . .
C40 C 0.39270(16) 0.43391(13) 0.44305(13) 0.0450(5) Uani 1 1 d . . . . .
H40A H 0.3978 0.4616 0.4966 0.067 Uiso 1 1 calc R U . . .
H40B H 0.3481 0.3867 0.4415 0.067 Uiso 1 1 calc R U . . .
H40C H 0.3643 0.4699 0.4087 0.067 Uiso 1 1 calc R U . . .
C41 C 0.75786(14) 0.40881(11) 0.63518(11) 0.0337(4) Uani 1 1 d . . . . .
C42 C 0.68881(15) 0.41479(12) 0.69633(11) 0.0394(4) Uani 1 1 d . . . . .
H42A H 0.7005 0.4400 0.7483 0.047 Uiso 1 1 calc R U . . .
C43 C 0.60048(15) 0.37659(12) 0.66578(11) 0.0367(4) Uani 1 1 d . . . . .
C44 C 0.86467(14) 0.44426(12) 0.63453(12) 0.0374(4) Uani 1 1 d . . . . .
C45 C 0.89853(18) 0.44758(17) 0.55167(14) 0.0570(6) Uani 1 1 d . . . . .
H45A H 0.9007 0.3933 0.5235 0.085 Uiso 1 1 calc R U . . .
H45B H 0.9665 0.4726 0.5528 0.085 Uiso 1 1 calc R U . . .
H45C H 0.8502 0.4790 0.5251 0.085 Uiso 1 1 calc R U . . .
C46 C 0.93999(17) 0.39504(15) 0.67601(17) 0.0576(6) Uani 1 1 d . . . . .
H46A H 0.9410 0.3404 0.6485 0.086 Uiso 1 1 calc R U . . .
H46B H 0.9189 0.3939 0.7299 0.086 Uiso 1 1 calc R U . . .
H46C H 1.0083 0.4193 0.6762 0.086 Uiso 1 1 calc R U . . .
C47 C 0.86475(19) 0.53000(14) 0.67782(15) 0.0546(6) Uani 1 1 d . . . . .
H47A H 0.8182 0.5624 0.6508 0.082 Uiso 1 1 calc R U . . .
H47B H 0.9338 0.5531 0.6788 0.082 Uiso 1 1 calc R U . . .
H47C H 0.8423 0.5291 0.7314 0.082 Uiso 1 1 calc R U . . .
C48 C 0.50146(17) 0.36471(15) 0.70440(13) 0.0496(5) Uani 1 1 d . . . . .
H48A H 0.4874 0.3074 0.7033 0.074 Uiso 1 1 calc R U . . .
H48B H 0.4465 0.3884 0.6765 0.074 Uiso 1 1 calc R U . . .
H48C H 0.5055 0.3905 0.7587 0.074 Uiso 1 1 calc R U . . .
C49 C 0.58923(15) 0.11798(11) 0.42663(11) 0.0368(4) Uani 1 1 d . . . . .
C50 C 0.49215(15) 0.10226(12) 0.45384(13) 0.0423(4) Uani 1 1 d . . . . .
H50A H 0.4545 0.0533 0.4438 0.051 Uiso 1 1 calc R U . . .
C51 C 0.46196(14) 0.17135(12) 0.49781(12) 0.0399(4) Uani 1 1 d . . . . .
C52 C 0.65538(16) 0.06313(12) 0.37290(12) 0.0425(4) Uani 1 1 d . . . . .
C53 C 0.70991(19) 0.11092(14) 0.31646(13) 0.0517(5) Uani 1 1 d . . . . .
H53A H 0.6595 0.1389 0.2882 0.078 Uiso 1 1 calc R U . . .
H53B H 0.7481 0.0745 0.2792 0.078 Uiso 1 1 calc R U . . .
H53C H 0.7570 0.1500 0.3459 0.078 Uiso 1 1 calc R U . . .
C54 C 0.73584(19) 0.02479(14) 0.42189(15) 0.0547(6) Uani 1 1 d . . . . .
H54A H 0.7016 -0.0028 0.4607 0.082 Uiso 1 1 calc R U . . .
H54B H 0.7818 0.0665 0.4486 0.082 Uiso 1 1 calc R U . . .
H54C H 0.7752 -0.0136 0.3875 0.082 Uiso 1 1 calc R U . . .
C55 C 0.5891(2) -0.00302(15) 0.32654(16) 0.0602(6) Uani 1 1 d . . . . .
H55A H 0.5363 0.0210 0.2969 0.090 Uiso 1 1 calc R U . . .
H55B H 0.5570 -0.0353 0.3626 0.090 Uiso 1 1 calc R U . . .
H55C H 0.6317 -0.0371 0.2904 0.090 Uiso 1 1 calc R U . . .
C56 C 0.36464(17) 0.18892(15) 0.54028(17) 0.0587(6) Uani 1 1 d . . . . .
H56A H 0.3800 0.2049 0.5960 0.088 Uiso 1 1 calc R U . . .
H56B H 0.3206 0.1410 0.5336 0.088 Uiso 1 1 calc R U . . .
H56C H 0.3297 0.2323 0.5191 0.088 Uiso 1 1 calc R U . . .
C57 C 0.87585(14) 0.21932(11) 0.49367(11) 0.0346(4) Uani 1 1 d . . . . .
C58 C 0.81649(14) 0.20569(11) 0.54893(11) 0.0344(4) Uani 1 1 d . . . . .
C59 C 0.9928(2) 0.1474(2) 0.35071(14) 0.0674(7) Uani 1 1 d . . . . .
H59A H 0.9575 0.1825 0.3188 0.101 Uiso 1 1 calc R U . . .
H59B H 0.9542 0.0971 0.3488 0.101 Uiso 1 1 calc R U . . .
H59C H 1.0611 0.1365 0.3304 0.101 Uiso 1 1 calc R U . . .
C60 C 1.0727(2) 0.12762(16) 0.51118(16) 0.0609(6) Uani 1 1 d . . . . .
H60A H 1.0774 0.1508 0.5663 0.091 Uiso 1 1 calc R U . . .
H60B H 1.1414 0.1191 0.4909 0.091 Uiso 1 1 calc R U . . .
H60C H 1.0355 0.0764 0.5062 0.091 Uiso 1 1 calc R U . . .
C61 C 1.0811(2) 0.29169(18) 0.4598(2) 0.0803(9) Uani 1 1 d . . . . .
H61A H 1.0855 0.3175 0.5141 0.120 Uiso 1 1 calc R U . . .
H61B H 1.0486 0.3277 0.4273 0.120 Uiso 1 1 calc R U . . .
H61C H 1.1497 0.2794 0.4410 0.120 Uiso 1 1 calc R U . . .
C62 C 0.8617(3) 0.05915(17) 0.63259(17) 0.0791(10) Uani 1 1 d . . . . .
H62A H 0.8377 0.0216 0.5875 0.119 Uiso 1 1 calc R U . . .
H62B H 0.8492 0.0361 0.6806 0.119 Uiso 1 1 calc R U . . .
H62C H 0.9348 0.0696 0.6284 0.119 Uiso 1 1 calc R U . . .
C63 C 0.65242(19) 0.13291(18) 0.64110(15) 0.0627(7) Uani 1 1 d . . . . .
H63A H 0.6153 0.1831 0.6474 0.094 Uiso 1 1 calc R U . . .
H63B H 0.6402 0.1046 0.6860 0.094 Uiso 1 1 calc R U . . .
H63C H 0.6287 0.0996 0.5931 0.094 Uiso 1 1 calc R U . . .
C64 C 0.83149(19) 0.21805(15) 0.72729(13) 0.0532(5) Uani 1 1 d . . . . .
H64A H 0.7928 0.2675 0.7330 0.080 Uiso 1 1 calc R U . . .
H64B H 0.9044 0.2310 0.7260 0.080 Uiso 1 1 calc R U . . .
H64C H 0.8184 0.1891 0.7716 0.080 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 C25 2.0480(19) . ?
Cr1 C26 2.0835(18) . ?
Cr1 N1 2.1015(15) . ?
Cr1 N5 2.1504(16) . ?
Cr1 N3 2.1614(16) . ?
Cr2 C57 2.0488(18) . ?
Cr2 C58 2.0913(18) . ?
Cr2 N7 2.1179(16) . ?
Cr2 N11 2.1305(16) . ?
Cr2 N9 2.1557(16) . ?
B1 N2 1.545(3) . ?
B1 N6 1.557(3) . ?
B1 N4 1.562(3) . ?
B2 N8 1.544(2) . ?
B2 N12 1.556(3) . ?
B2 N10 1.564(3) . ?
N1 C1 1.339(2) . ?
N1 N2 1.375(2) . ?
N2 C3 1.354(2) . ?
N3 C9 1.332(2) . ?
N3 N4 1.383(2) . ?
N4 C11 1.361(2) . ?
N5 C17 1.341(2) . ?
N5 N6 1.381(2) . ?
N6 C19 1.358(2) . ?
N7 C33 1.335(2) . ?
N7 N8 1.371(2) . ?
N8 C35 1.351(2) . ?
N9 C41 1.335(2) . ?
N9 N10 1.385(2) . ?
N10 C43 1.350(2) . ?
N11 C49 1.338(2) . ?
N11 N12 1.381(2) . ?
N12 C51 1.357(2) . ?
Si1 C25 1.8467(19) . ?
Si1 C27 1.865(3) . ?
Si1 C29 1.868(3) . ?
Si1 C28 1.872(3) . ?
Si2 C31 1.841(3) . ?
Si2 C26 1.8424(19) . ?
Si2 C30 1.848(3) . ?
Si2 C32 1.866(3) . ?
Si3 C57 1.8495(19) . ?
Si3 C61 1.866(3) . ?
Si3 C60 1.870(3) . ?
Si3 C59 1.873(3) . ?
Si4 C58 1.8506(19) . ?
Si4 C64 1.857(2) . ?
Si4 C63 1.865(2) . ?
Si4 C62 1.869(3) . ?
C1 C2 1.402(3) . ?
C1 C4 1.510(3) . ?
C2 C3 1.372(3) . ?
C3 C8 1.492(3) . ?
C4 C6 1.504(8) . ?
C4 C5' 1.511(4) . ?
C4 C7' 1.523(4) . ?
C4 C5 1.536(9) . ?
C4 C6' 1.551(4) . ?
C4 C7 1.574(9) . ?
C9 C10 1.402(3) . ?
C9 C12 1.518(3) . ?
C10 C11 1.375(3) . ?
C11 C16 1.494(3) . ?
C12 C15' 1.476(7) . ?
C12 C15 1.479(4) . ?
C12 C14 1.525(4) . ?
C12 C14' 1.558(7) . ?
C12 C13 1.564(4) . ?
C12 C13' 1.607(6) . ?
C17 C18 1.409(3) . ?
C17 C20 1.511(3) . ?
C18 C19 1.365(3) . ?
C19 C24 1.495(3) . ?
C20 C21 1.531(3) . ?
C20 C22 1.536(3) . ?
C20 C23 1.539(3) . ?
C25 C26 1.288(3) . ?
C33 C34 1.401(3) . ?
C33 C36 1.512(3) . ?
C34 C35 1.383(3) . ?
C35 C40 1.490(3) . ?
C36 C37 1.517(4) . ?
C36 C39 1.521(4) . ?
C36 C38 1.525(4) . ?
C41 C42 1.401(3) . ?
C41 C44 1.517(3) . ?
C42 C43 1.378(3) . ?
C43 C48 1.496(3) . ?
C44 C45 1.517(3) . ?
C44 C46 1.531(3) . ?
C44 C47 1.538(3) . ?
C49 C50 1.401(3) . ?
C49 C52 1.517(3) . ?
C50 C51 1.373(3) . ?
C51 C56 1.500(3) . ?
C52 C53 1.530(3) . ?
C52 C55 1.532(3) . ?
C52 C54 1.546(3) . ?
C57 C58 1.287(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 Cr1 C26 36.32(7) . . ?
C25 Cr1 N1 152.01(7) . . ?
C26 Cr1 N1 171.66(7) . . ?
C25 Cr1 N5 110.97(7) . . ?
C26 Cr1 N5 92.88(7) . . ?
N1 Cr1 N5 82.36(6) . . ?
C25 Cr1 N3 114.40(7) . . ?
C26 Cr1 N3 94.28(7) . . ?
N1 Cr1 N3 81.09(6) . . ?
N5 Cr1 N3 110.54(6) . . ?
C57 Cr2 C58 36.21(7) . . ?
C57 Cr2 N7 154.26(7) . . ?
C58 Cr2 N7 169.42(7) . . ?
C57 Cr2 N11 111.45(7) . . ?
C58 Cr2 N11 92.27(7) . . ?
N7 Cr2 N11 82.94(6) . . ?
C57 Cr2 N9 110.74(7) . . ?
C58 Cr2 N9 91.94(7) . . ?
N7 Cr2 N9 81.19(6) . . ?
N11 Cr2 N9 111.84(6) . . ?
N2 B1 N6 106.69(16) . . ?
N2 B1 N4 108.94(15) . . ?
N6 B1 N4 114.13(16) . . ?
N8 B2 N12 107.21(15) . . ?
N8 B2 N10 108.09(14) . . ?
N12 B2 N10 113.98(15) . . ?
C1 N1 N2 107.19(14) . . ?
C1 N1 Cr1 139.75(13) . . ?
N2 N1 Cr1 112.10(11) . . ?
C3 N2 N1 109.41(15) . . ?
C3 N2 B1 131.75(16) . . ?
N1 N2 B1 118.49(14) . . ?
C9 N3 N4 107.18(15) . . ?
C9 N3 Cr1 145.00(13) . . ?
N4 N3 Cr1 103.26(11) . . ?
C11 N4 N3 108.97(15) . . ?
C11 N4 B1 127.61(16) . . ?
N3 N4 B1 121.92(14) . . ?
C17 N5 N6 107.12(16) . . ?
C17 N5 Cr1 144.92(15) . . ?
N6 N5 Cr1 106.45(11) . . ?
C19 N6 N5 109.48(17) . . ?
C19 N6 B1 128.07(18) . . ?
N5 N6 B1 119.85(14) . . ?
C33 N7 N8 106.91(15) . . ?
C33 N7 Cr2 141.87(13) . . ?
N8 N7 Cr2 111.15(11) . . ?
C35 N8 N7 110.38(15) . . ?
C35 N8 B2 130.87(16) . . ?
N7 N8 B2 118.74(14) . . ?
C41 N9 N10 106.92(14) . . ?
C41 N9 Cr2 142.68(12) . . ?
N10 N9 Cr2 101.52(10) . . ?
C43 N10 N9 109.33(15) . . ?
C43 N10 B2 128.25(15) . . ?
N9 N10 B2 121.11(14) . . ?
C49 N11 N12 106.96(15) . . ?
C49 N11 Cr2 145.50(14) . . ?
N12 N11 Cr2 106.22(11) . . ?
C51 N12 N11 109.53(16) . . ?
C51 N12 B2 127.85(16) . . ?
N11 N12 B2 121.40(14) . . ?
C25 Si1 C27 111.77(11) . . ?
C25 Si1 C29 110.46(10) . . ?
C27 Si1 C29 108.09(14) . . ?
C25 Si1 C28 109.25(10) . . ?
C27 Si1 C28 108.26(12) . . ?
C29 Si1 C28 108.93(14) . . ?
C31 Si2 C26 109.88(12) . . ?
C31 Si2 C30 109.7(2) . . ?
C26 Si2 C30 112.72(12) . . ?
C31 Si2 C32 107.1(2) . . ?
C26 Si2 C32 110.45(12) . . ?
C30 Si2 C32 106.86(18) . . ?
C57 Si3 C61 109.85(11) . . ?
C57 Si3 C60 111.04(11) . . ?
C61 Si3 C60 108.17(15) . . ?
C57 Si3 C59 110.36(11) . . ?
C61 Si3 C59 110.32(16) . . ?
C60 Si3 C59 107.05(13) . . ?
C58 Si4 C64 111.51(10) . . ?
C58 Si4 C63 110.09(10) . . ?
C64 Si4 C63 107.30(12) . . ?
C58 Si4 C62 112.52(11) . . ?
C64 Si4 C62 106.55(14) . . ?
C63 Si4 C62 108.64(16) . . ?
N1 C1 C2 109.07(17) . . ?
N1 C1 C4 121.93(16) . . ?
C2 C1 C4 128.95(17) . . ?
C3 C2 C1 106.42(17) . . ?
N2 C3 C2 107.89(17) . . ?
N2 C3 C8 123.05(18) . . ?
C2 C3 C8 129.06(18) . . ?
C6 C4 C1 114.5(5) . . ?
C1 C4 C5' 111.2(2) . . ?
C1 C4 C7' 109.3(3) . . ?
C5' C4 C7' 111.2(3) . . ?
C6 C4 C5 109.5(6) . . ?
C1 C4 C5 112.8(6) . . ?
C1 C4 C6' 107.0(2) . . ?
C5' C4 C6' 109.3(3) . . ?
C7' C4 C6' 108.7(3) . . ?
C6 C4 C7 107.0(6) . . ?
C1 C4 C7 106.9(5) . . ?
C5 C4 C7 105.5(6) . . ?
N3 C9 C10 109.70(17) . . ?
N3 C9 C12 122.59(17) . . ?
C10 C9 C12 127.61(17) . . ?
C11 C10 C9 106.10(17) . . ?
N4 C11 C10 108.01(17) . . ?
N4 C11 C16 123.13(19) . . ?
C10 C11 C16 128.85(19) . . ?
C15' C12 C9 116.8(3) . . ?
C15 C12 C9 110.1(2) . . ?
C15 C12 C14 112.2(3) . . ?
C9 C12 C14 109.8(2) . . ?
C15' C12 C14' 110.1(5) . . ?
C9 C12 C14' 110.4(3) . . ?
C15 C12 C13 110.1(3) . . ?
C9 C12 C13 107.47(19) . . ?
C14 C12 C13 106.9(3) . . ?
C15' C12 C13' 107.5(4) . . ?
C9 C12 C13' 109.1(3) . . ?
C14' C12 C13' 101.9(4) . . ?
N5 C17 C18 108.7(2) . . ?
N5 C17 C20 122.15(18) . . ?
C18 C17 C20 129.10(19) . . ?
C19 C18 C17 106.92(18) . . ?
N6 C19 C18 107.75(19) . . ?
N6 C19 C24 122.8(2) . . ?
C18 C19 C24 129.4(2) . . ?
C17 C20 C21 109.83(18) . . ?
C17 C20 C22 110.77(19) . . ?
C21 C20 C22 109.3(2) . . ?
C17 C20 C23 108.9(2) . . ?
C21 C20 C23 109.1(2) . . ?
C22 C20 C23 108.88(19) . . ?
C26 C25 Si1 143.38(15) . . ?
C26 C25 Cr1 73.34(12) . . ?
Si1 C25 Cr1 143.26(10) . . ?
C25 C26 Si2 149.38(16) . . ?
C25 C26 Cr1 70.34(11) . . ?
Si2 C26 Cr1 140.20(10) . . ?
N7 C33 C34 109.31(17) . . ?
N7 C33 C36 122.15(18) . . ?
C34 C33 C36 128.54(18) . . ?
C35 C34 C33 106.46(17) . . ?
N8 C35 C34 106.94(17) . . ?
N8 C35 C40 123.21(18) . . ?
C34 C35 C40 129.85(18) . . ?
C33 C36 C37 111.66(18) . . ?
C33 C36 C39 109.4(2) . . ?
C37 C36 C39 107.7(3) . . ?
C33 C36 C38 109.2(2) . . ?
C37 C36 C38 108.4(3) . . ?
C39 C36 C38 110.5(3) . . ?
N9 C41 C42 109.60(16) . . ?
N9 C41 C44 121.53(17) . . ?
C42 C41 C44 128.81(17) . . ?
C43 C42 C41 106.08(17) . . ?
N10 C43 C42 108.05(16) . . ?
N10 C43 C48 122.40(18) . . ?
C42 C43 C48 129.55(18) . . ?
C45 C44 C41 110.99(16) . . ?
C45 C44 C46 109.5(2) . . ?
C41 C44 C46 110.41(16) . . ?
C45 C44 C47 108.28(18) . . ?
C41 C44 C47 108.73(17) . . ?
C46 C44 C47 108.87(19) . . ?
N11 C49 C50 109.25(18) . . ?
N11 C49 C52 122.38(17) . . ?
C50 C49 C52 128.36(18) . . ?
C51 C50 C49 106.63(17) . . ?
N12 C51 C50 107.62(17) . . ?
N12 C51 C56 122.68(19) . . ?
C50 C51 C56 129.70(18) . . ?
C49 C52 C53 109.85(17) . . ?
C49 C52 C55 109.73(18) . . ?
C53 C52 C55 109.57(19) . . ?
C49 C52 C54 109.58(18) . . ?
C53 C52 C54 109.02(19) . . ?
C55 C52 C54 109.07(19) . . ?
C58 C57 Si3 142.54(15) . . ?
C58 C57 Cr2 73.69(12) . . ?
Si3 C57 Cr2 143.74(11) . . ?
C57 C58 Si4 149.48(16) . . ?
C57 C58 Cr2 70.10(11) . . ?
Si4 C58 Cr2 140.25(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C3 1.4(2) . . . . ?
Cr1 N1 N2 C3 -169.70(12) . . . . ?
C1 N1 N2 B1 175.38(16) . . . . ?
Cr1 N1 N2 B1 4.30(19) . . . . ?
N6 B1 N2 C3 106.0(2) . . . . ?
N4 B1 N2 C3 -130.33(19) . . . . ?
N6 B1 N2 N1 -66.39(19) . . . . ?
N4 B1 N2 N1 57.3(2) . . . . ?
C9 N3 N4 C11 -2.0(2) . . . . ?
Cr1 N3 N4 C11 160.55(13) . . . . ?
C9 N3 N4 B1 165.03(17) . . . . ?
Cr1 N3 N4 B1 -32.45(19) . . . . ?
N2 B1 N4 C11 125.96(19) . . . . ?
N6 B1 N4 C11 -114.9(2) . . . . ?
N2 B1 N4 N3 -38.5(2) . . . . ?
N6 B1 N4 N3 80.7(2) . . . . ?
C17 N5 N6 C19 0.5(2) . . . . ?
Cr1 N5 N6 C19 -169.14(13) . . . . ?
C17 N5 N6 B1 -162.62(17) . . . . ?
Cr1 N5 N6 B1 27.70(18) . . . . ?
N2 B1 N6 C19 -115.0(2) . . . . ?
N4 B1 N6 C19 124.6(2) . . . . ?
N2 B1 N6 N5 44.7(2) . . . . ?
N4 B1 N6 N5 -75.7(2) . . . . ?
C33 N7 N8 C35 0.3(2) . . . . ?
Cr2 N7 N8 C35 177.87(11) . . . . ?
C33 N7 N8 B2 179.45(15) . . . . ?
Cr2 N7 N8 B2 -2.93(19) . . . . ?
N12 B2 N8 C35 117.9(2) . . . . ?
N10 B2 N8 C35 -118.84(19) . . . . ?
N12 B2 N8 N7 -61.14(19) . . . . ?
N10 B2 N8 N7 62.2(2) . . . . ?
C41 N9 N10 C43 -1.5(2) . . . . ?
Cr2 N9 N10 C43 154.06(12) . . . . ?
C41 N9 N10 B2 166.47(16) . . . . ?
Cr2 N9 N10 B2 -37.98(17) . . . . ?
N8 B2 N10 C43 130.60(18) . . . . ?
N12 B2 N10 C43 -110.3(2) . . . . ?
N8 B2 N10 N9 -34.9(2) . . . . ?
N12 B2 N10 N9 84.20(19) . . . . ?
C49 N11 N12 C51 0.7(2) . . . . ?
Cr2 N11 N12 C51 -169.66(12) . . . . ?
C49 N11 N12 B2 -167.57(16) . . . . ?
Cr2 N11 N12 B2 22.04(18) . . . . ?
N8 B2 N12 C51 -117.11(19) . . . . ?
N10 B2 N12 C51 123.31(19) . . . . ?
N8 B2 N12 N11 48.9(2) . . . . ?
N10 B2 N12 N11 -70.7(2) . . . . ?
N2 N1 C1 C2 -1.2(2) . . . . ?
Cr1 N1 C1 C2 165.98(15) . . . . ?
N2 N1 C1 C4 176.34(16) . . . . ?
Cr1 N1 C1 C4 -16.5(3) . . . . ?
N1 C1 C2 C3 0.6(2) . . . . ?
C4 C1 C2 C3 -176.74(19) . . . . ?
N1 N2 C3 C2 -1.0(2) . . . . ?
B1 N2 C3 C2 -173.97(19) . . . . ?
N1 N2 C3 C8 179.14(17) . . . . ?
B1 N2 C3 C8 6.2(3) . . . . ?
C1 C2 C3 N2 0.3(2) . . . . ?
C1 C2 C3 C8 -179.88(19) . . . . ?
N1 C1 C4 C6 -130.6(6) . . . . ?
C2 C1 C4 C6 46.4(7) . . . . ?
N1 C1 C4 C5' 19.9(4) . . . . ?
C2 C1 C4 C5' -163.1(3) . . . . ?
N1 C1 C4 C7' 143.1(3) . . . . ?
C2 C1 C4 C7' -39.9(4) . . . . ?
N1 C1 C4 C5 -4.5(6) . . . . ?
C2 C1 C4 C5 172.5(6) . . . . ?
N1 C1 C4 C6' -99.4(3) . . . . ?
C2 C1 C4 C6' 77.6(3) . . . . ?
N1 C1 C4 C7 111.0(6) . . . . ?
C2 C1 C4 C7 -72.0(6) . . . . ?
N4 N3 C9 C10 1.6(2) . . . . ?
Cr1 N3 C9 C10 -147.76(19) . . . . ?
N4 N3 C9 C12 -175.19(16) . . . . ?
Cr1 N3 C9 C12 35.5(3) . . . . ?
N3 C9 C10 C11 -0.6(2) . . . . ?
C12 C9 C10 C11 175.93(19) . . . . ?
N3 N4 C11 C10 1.6(2) . . . . ?
B1 N4 C11 C10 -164.48(18) . . . . ?
N3 N4 C11 C16 -177.47(19) . . . . ?
B1 N4 C11 C16 16.5(3) . . . . ?
C9 C10 C11 N4 -0.6(2) . . . . ?
C9 C10 C11 C16 178.4(2) . . . . ?
N3 C9 C12 C15' -32.1(5) . . . . ?
C10 C9 C12 C15' 151.7(5) . . . . ?
N3 C9 C12 C15 146.2(3) . . . . ?
C10 C9 C12 C15 -30.0(3) . . . . ?
N3 C9 C12 C14 -89.7(3) . . . . ?
C10 C9 C12 C14 94.1(3) . . . . ?
N3 C9 C12 C14' 94.6(4) . . . . ?
C10 C9 C12 C14' -81.5(4) . . . . ?
N3 C9 C12 C13 26.3(3) . . . . ?
C10 C9 C12 C13 -149.9(3) . . . . ?
N3 C9 C12 C13' -154.2(4) . . . . ?
C10 C9 C12 C13' 29.7(4) . . . . ?
N6 N5 C17 C18 -0.8(2) . . . . ?
Cr1 N5 C17 C18 161.83(18) . . . . ?
N6 N5 C17 C20 177.34(18) . . . . ?
Cr1 N5 C17 C20 -20.1(3) . . . . ?
N5 C17 C18 C19 0.7(2) . . . . ?
C20 C17 C18 C19 -177.2(2) . . . . ?
N5 N6 C19 C18 -0.1(2) . . . . ?
B1 N6 C19 C18 161.31(19) . . . . ?
N5 N6 C19 C24 -179.85(19) . . . . ?
B1 N6 C19 C24 -18.5(3) . . . . ?
C17 C18 C19 N6 -0.4(2) . . . . ?
C17 C18 C19 C24 179.4(2) . . . . ?
N5 C17 C20 C21 -33.8(3) . . . . ?
C18 C17 C20 C21 143.9(2) . . . . ?
N5 C17 C20 C22 87.1(2) . . . . ?
C18 C17 C20 C22 -95.2(3) . . . . ?
N5 C17 C20 C23 -153.2(2) . . . . ?
C18 C17 C20 C23 24.5(3) . . . . ?
C27 Si1 C25 C26 -5.7(3) . . . . ?
C29 Si1 C25 C26 114.7(3) . . . . ?
C28 Si1 C25 C26 -125.5(3) . . . . ?
C27 Si1 C25 Cr1 172.24(17) . . . . ?
C29 Si1 C25 Cr1 -67.4(2) . . . . ?
C28 Si1 C25 Cr1 52.4(2) . . . . ?
Si1 C25 C26 Si2 -5.1(5) . . . . ?
Cr1 C25 C26 Si2 176.2(3) . . . . ?
Si1 C25 C26 Cr1 178.7(2) . . . . ?
C31 Si2 C26 C25 -134.7(3) . . . . ?
C30 Si2 C26 C25 -12.0(4) . . . . ?
C32 Si2 C26 C25 107.4(3) . . . . ?
C31 Si2 C26 Cr1 39.8(2) . . . . ?
C30 Si2 C26 Cr1 162.4(2) . . . . ?
C32 Si2 C26 Cr1 -78.1(2) . . . . ?
N8 N7 C33 C34 -0.4(2) . . . . ?
Cr2 N7 C33 C34 -176.80(16) . . . . ?
N8 N7 C33 C36 179.68(17) . . . . ?
Cr2 N7 C33 C36 3.3(3) . . . . ?
N7 C33 C34 C35 0.4(2) . . . . ?
C36 C33 C34 C35 -179.68(19) . . . . ?
N7 N8 C35 C34 0.0(2) . . . . ?
B2 N8 C35 C34 -179.07(17) . . . . ?
N7 N8 C35 C40 -179.01(17) . . . . ?
B2 N8 C35 C40 1.9(3) . . . . ?
C33 C34 C35 N8 -0.2(2) . . . . ?
C33 C34 C35 C40 178.68(19) . . . . ?
N7 C33 C36 C37 -5.9(3) . . . . ?
C34 C33 C36 C37 174.2(2) . . . . ?
N7 C33 C36 C39 -124.9(3) . . . . ?
C34 C33 C36 C39 55.2(3) . . . . ?
N7 C33 C36 C38 114.0(3) . . . . ?
C34 C33 C36 C38 -65.9(4) . . . . ?
N10 N9 C41 C42 1.5(2) . . . . ?
Cr2 N9 C41 C42 -136.53(18) . . . . ?
N10 N9 C41 C44 -175.89(16) . . . . ?
Cr2 N9 C41 C44 46.1(3) . . . . ?
N9 C41 C42 C43 -0.9(2) . . . . ?
C44 C41 C42 C43 176.18(18) . . . . ?
N9 N10 C43 C42 0.9(2) . . . . ?
B2 N10 C43 C42 -165.94(17) . . . . ?
N9 N10 C43 C48 -179.26(18) . . . . ?
B2 N10 C43 C48 13.9(3) . . . . ?
C41 C42 C43 N10 0.0(2) . . . . ?
C41 C42 C43 C48 -179.8(2) . . . . ?
N9 C41 C44 C45 16.1(3) . . . . ?
C42 C41 C44 C45 -160.7(2) . . . . ?
N9 C41 C44 C46 -105.5(2) . . . . ?
C42 C41 C44 C46 77.7(3) . . . . ?
N9 C41 C44 C47 135.09(19) . . . . ?
C42 C41 C44 C47 -41.7(3) . . . . ?
N12 N11 C49 C50 -1.1(2) . . . . ?
Cr2 N11 C49 C50 162.46(18) . . . . ?
N12 N11 C49 C52 177.43(17) . . . . ?
Cr2 N11 C49 C52 -19.0(3) . . . . ?
N11 C49 C50 C51 1.1(2) . . . . ?
C52 C49 C50 C51 -177.34(19) . . . . ?
N11 N12 C51 C50 -0.1(2) . . . . ?
B2 N12 C51 C50 167.27(18) . . . . ?
N11 N12 C51 C56 179.94(19) . . . . ?
B2 N12 C51 C56 -12.7(3) . . . . ?
C49 C50 C51 N12 -0.6(2) . . . . ?
C49 C50 C51 C56 179.4(2) . . . . ?
N11 C49 C52 C53 -37.0(3) . . . . ?
C50 C49 C52 C53 141.3(2) . . . . ?
N11 C49 C52 C55 -157.48(19) . . . . ?
C50 C49 C52 C55 20.7(3) . . . . ?
N11 C49 C52 C54 82.8(2) . . . . ?
C50 C49 C52 C54 -99.0(2) . . . . ?
C61 Si3 C57 C58 -116.6(3) . . . . ?
C60 Si3 C57 C58 3.0(3) . . . . ?
C59 Si3 C57 C58 121.6(3) . . . . ?
C61 Si3 C57 Cr2 66.2(2) . . . . ?
C60 Si3 C57 Cr2 -174.21(17) . . . . ?
C59 Si3 C57 Cr2 -55.7(2) . . . . ?
Si3 C57 C58 Si4 -3.5(5) . . . . ?
Cr2 C57 C58 Si4 174.8(3) . . . . ?
Si3 C57 C58 Cr2 -178.3(3) . . . . ?
C64 Si4 C58 C57 92.8(3) . . . . ?
C63 Si4 C58 C57 -148.2(3) . . . . ?
C62 Si4 C58 C57 -26.9(4) . . . . ?
C64 Si4 C58 Cr2 -94.89(18) . . . . ?
C63 Si4 C58 Cr2 24.1(2) . . . . ?
C62 Si4 C58 Cr2 145.43(18) . . . . ?

_refine_diff_density_max         0.483
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_kla0147
_database_code_depnum_ccdc_archive 'CCDC 1058339'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT413_kla0147             
;
PROBLEM: Short Inter XH3 .. XHn     H53B   ..  H50F    ..       1.92 Ang.  
RESPONSE: Although refined to optimize methyl H-atom (ie. AFIX  137) 
and apparently converged, H50F is part of a minor disordered contribution.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H90 B2 Cr2 N12 O4, 0.5(C4 H10 O)'
_chemical_formula_sum            'C57 H95 B2 Cr2 N12 O4.50'
_chemical_formula_weight         1146.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.973(2)
_cell_length_b                   14.797(3)
_cell_length_c                   18.908(3)
_cell_angle_alpha                71.013(3)
_cell_angle_beta                 74.824(3)
_cell_angle_gamma                73.010(3)
_cell_volume                     3226.2(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    992
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      24.61

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_F_000             1230
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    0.389
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8990
_exptl_absorpt_correction_T_max  0.9726
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 836.6
_diffrn_reflns_number            44497
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.625
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15995
_reflns_number_gt                12284
_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. 
;

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0818P)²+1.0142P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15995
_refine_ls_number_parameters     768
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1602
_refine_ls_wR_factor_gt          0.1425
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

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 0.56055(3) 1.02788(2) 0.23045(2) 0.02710(9) Uani 1 1 d . . . . .
Cr2 Cr 0.72422(3) 0.67268(2) 0.29153(2) 0.03098(10) Uani 1 1 d . . . . .
B1 B 0.70573(19) 1.10397(17) 0.24969(13) 0.0289(5) Uani 1 1 d . . . . .
H1B H 0.6608(19) 1.0345(17) 0.2752(13) 0.035 Uiso 1 1 d . U . . .
B2 B 0.7536(2) 0.46613(18) 0.39803(16) 0.0364(5) Uani 1 1 d . . . . .
H2B H 0.762(2) 0.3902(19) 0.4348(15) 0.044 Uiso 1 1 d . U . . .
O1 O 0.40266(15) 0.98183(15) 0.37681(10) 0.0548(5) Uani 1 1 d . . . . .
O2 O 0.62717(14) 0.81047(11) 0.27409(10) 0.0435(4) Uani 1 1 d . . . . .
O3 O 0.39550(15) 0.99663(15) 0.16127(11) 0.0527(5) Uani 1 1 d . . . . .
O4 O 0.86645(14) 0.73167(12) 0.26031(12) 0.0505(5) Uani 1 1 d . . . . .
N1 N 0.52126(14) 1.18358(12) 0.22748(10) 0.0302(4) Uani 1 1 d . . . . .
N2 N 0.61084(14) 1.19626(12) 0.24631(10) 0.0309(4) Uani 1 1 d . . . . .
N3 N 0.69581(15) 1.06503(13) 0.13828(10) 0.0322(4) Uani 1 1 d . . . . .
N4 N 0.75857(14) 1.09953(13) 0.16789(10) 0.0320(4) Uani 1 1 d . . . . .
N5 N 0.89422(14) 1.05357(14) 0.28190(10) 0.0338(4) Uani 1 1 d . . . . .
N6 N 0.78334(13) 1.08924(13) 0.30203(10) 0.0292(4) Uani 1 1 d . . . . .
N7 N 0.60129(14) 0.59231(13) 0.33088(11) 0.0337(4) Uani 1 1 d . . . . .
N8 N 0.63385(14) 0.50577(13) 0.38448(11) 0.0335(4) Uani 1 1 d . . . . .
N9 N 0.81919(15) 0.54667(14) 0.25953(12) 0.0388(4) Uani 1 1 d . . . . .
N10 N 0.83103(15) 0.46539(13) 0.32072(12) 0.0375(4) Uani 1 1 d . . . . .
N11 N 0.73742(16) 0.62849(13) 0.42478(11) 0.0373(4) Uani 1 1 d . . . . .
N12 N 0.77945(15) 0.52834(13) 0.43953(11) 0.0345(4) Uani 1 1 d . . . . .
C1 C 0.46280(18) 1.00318(16) 0.32014(12) 0.0337(4) Uani 1 1 d . . . . .
C2 C 0.60476(17) 0.89947(15) 0.25233(12) 0.0312(4) Uani 1 1 d . . . . .
C3 C 0.45981(18) 1.01341(17) 0.18518(12) 0.0354(5) Uani 1 1 d . . . . .
C4 C 0.44904(18) 1.27062(16) 0.21879(13) 0.0365(5) Uani 1 1 d . . . . .
C5 C 0.4934(2) 1.33846(17) 0.23138(15) 0.0444(6) Uani 1 1 d . . . . .
H5A H 0.4591 1.4053 0.2292 0.053 Uiso 1 1 calc R U . . .
C6 C 0.59594(19) 1.29010(16) 0.24756(13) 0.0367(5) Uani 1 1 d . . . . .
C7 C 0.3382(2) 1.28873(18) 0.19761(16) 0.0451(6) Uani 1 1 d . . . . .
C8 C 0.3548(3) 1.2790(3) 0.11714(17) 0.0701(9) Uani 1 1 d . . . . .
H8A H 0.3924 1.2115 0.1160 0.105 Uiso 1 1 calc R U . . .
H8B H 0.3992 1.3242 0.0817 0.105 Uiso 1 1 calc R U . . .
H8C H 0.2833 1.2951 0.1022 0.105 Uiso 1 1 calc R U . . .
C9 C 0.2723(2) 1.2156(2) 0.25266(17) 0.0507(6) Uani 1 1 d . . . . .
H9A H 0.3115 1.1489 0.2499 0.076 Uiso 1 1 calc R U . . .
H9B H 0.2002 1.2305 0.2388 0.076 Uiso 1 1 calc R U . . .
H9C H 0.2628 1.2203 0.3046 0.076 Uiso 1 1 calc R U . . .
C10 C 0.2723(2) 1.3926(2) 0.2013(3) 0.0772(11) Uani 1 1 d . . . . .
H10A H 0.2646 1.3992 0.2524 0.116 Uiso 1 1 calc R U . . .
H10B H 0.1995 1.4035 0.1898 0.116 Uiso 1 1 calc R U . . .
H10C H 0.3109 1.4411 0.1639 0.116 Uiso 1 1 calc R U . . .
C11 C 0.6798(2) 1.32882(19) 0.26218(16) 0.0475(6) Uani 1 1 d . . . . .
H11A H 0.7017 1.2890 0.3108 0.071 Uiso 1 1 calc R U . . .
H11B H 0.6490 1.3970 0.2642 0.071 Uiso 1 1 calc R U . . .
H11C H 0.7441 1.3260 0.2212 0.071 Uiso 1 1 calc R U . . .
C12 C 0.7398(2) 1.07686(18) 0.06412(13) 0.0392(5) Uani 1 1 d . . . . .
C13 C 0.8289(2) 1.1206(2) 0.04634(13) 0.0463(6) Uani 1 1 d . . . . .
H13A H 0.8746 1.1366 -0.0021 0.056 Uiso 1 1 calc R U . . .
C14 C 0.8376(2) 1.13620(18) 0.11209(13) 0.0400(5) Uani 1 1 d . . . . .
C15 C 0.6955(2) 1.0474(2) 0.00995(13) 0.0471(6) Uani 1 1 d . . . . .
C16 C 0.7730(3) 1.0615(3) -0.06809(16) 0.0743(10) Uani 1 1 d . . . . .
H16A H 0.8475 1.0243 -0.0616 0.111 Uiso 1 1 calc R U . . .
H16B H 0.7728 1.1313 -0.0904 0.111 Uiso 1 1 calc R U . . .
H16C H 0.7478 1.0378 -0.1019 0.111 Uiso 1 1 calc R U . . .
C17 C 0.5827(2) 1.1129(2) -0.00161(15) 0.0548(7) Uani 1 1 d . . . . .
H17A H 0.5317 1.1050 0.0473 0.082 Uiso 1 1 calc R U . . .
H17B H 0.5556 1.0943 -0.0374 0.082 Uiso 1 1 calc R U . . .
H17C H 0.5884 1.1816 -0.0221 0.082 Uiso 1 1 calc R U . . .
C18 C 0.6888(3) 0.9401(2) 0.04142(18) 0.0601(8) Uani 1 1 d . . . . .
H18A H 0.7614 0.8991 0.0497 0.090 Uiso 1 1 calc R U . . .
H18B H 0.6640 0.9207 0.0050 0.090 Uiso 1 1 calc R U . . .
H18C H 0.6368 0.9315 0.0898 0.090 Uiso 1 1 calc R U . . .
C19 C 0.9144(3) 1.1869(2) 0.12226(15) 0.0564(7) Uani 1 1 d . . . . .
H19A H 0.8740 1.2323 0.1534 0.085 Uiso 1 1 calc R U . . .
H19B H 0.9476 1.2237 0.0724 0.085 Uiso 1 1 calc R U . . .
H19C H 0.9722 1.1381 0.1477 0.085 Uiso 1 1 calc R U . . .
C20 C 0.93517(17) 1.03154(16) 0.34447(13) 0.0340(4) Uani 1 1 d . . . . .
C21 C 0.85154(18) 1.05077(16) 0.40567(13) 0.0347(5) Uani 1 1 d . . . . .
H21A H 0.8595 1.0416 0.4562 0.042 Uiso 1 1 calc R U . . .
C22 C 0.75633(17) 1.08549(15) 0.37749(12) 0.0299(4) Uani 1 1 d . . . . .
C23 C 1.05689(19) 0.98841(19) 0.34419(15) 0.0442(6) Uani 1 1 d . . . . .
C24 C 1.1002(2) 1.0422(2) 0.3835(2) 0.0664(9) Uani 1 1 d . . . . .
H24A H 1.0946 1.1109 0.3536 0.100 Uiso 1 1 calc R U . . .
H24B H 1.1770 1.0106 0.3871 0.100 Uiso 1 1 calc R U . . .
H24C H 1.0564 1.0396 0.4346 0.100 Uiso 1 1 calc R U . . .
C25 C 1.1212(2) 1.0004(3) 0.2641(2) 0.0834(12) Uani 1 1 d . . . . .
H25A H 1.1048 1.0697 0.2355 0.125 Uiso 1 1 calc R U . . .
H25B H 1.1008 0.9612 0.2393 0.125 Uiso 1 1 calc R U . . .
H25C H 1.1998 0.9783 0.2654 0.125 Uiso 1 1 calc R U . . .
C26 C 1.0723(3) 0.8818(2) 0.3917(3) 0.0845(13) Uani 1 1 d . . . . .
H26A H 1.0275 0.8784 0.4426 0.127 Uiso 1 1 calc R U . . .
H26B H 1.1497 0.8549 0.3959 0.127 Uiso 1 1 calc R U . . .
H26C H 1.0498 0.8436 0.3671 0.127 Uiso 1 1 calc R U . . .
C27 C 0.64073(18) 1.11028(18) 0.41815(13) 0.0386(5) Uani 1 1 d . . . . .
H27A H 0.5973 1.0720 0.4094 0.058 Uiso 1 1 calc R U . . .
H27B H 0.6095 1.1804 0.3989 0.058 Uiso 1 1 calc R U . . .
H27C H 0.6396 1.0946 0.4728 0.058 Uiso 1 1 calc R U . . .
C28 C 0.49804(18) 0.59599(17) 0.32697(15) 0.0395(5) Uani 1 1 d . . . . .
C29 C 0.46436(19) 0.51353(19) 0.37940(16) 0.0456(6) Uani 1 1 d . . . . .
H29A H 0.3948 0.4985 0.3888 0.055 Uiso 1 1 calc R U . . .
C30 C 0.55079(19) 0.45898(16) 0.41433(14) 0.0377(5) Uani 1 1 d . . . . .
C31 C 0.4306(2) 0.6800(2) 0.27529(19) 0.0574(7) Uani 1 1 d . . . . .
C32 C 0.3825(2) 0.7648(2) 0.3125(2) 0.0726(10) Uani 1 1 d . . . . .
H32A H 0.4419 0.7830 0.3239 0.109 Uiso 1 1 calc R U . . .
H32B H 0.3315 0.7442 0.3598 0.109 Uiso 1 1 calc R U . . .
H32C H 0.3434 0.8213 0.2776 0.109 Uiso 1 1 calc R U . . .
C33 C 0.4999(3) 0.7143(3) 0.19653(19) 0.0687(9) Uani 1 1 d . . . . .
H33A H 0.5593 0.7388 0.2018 0.103 Uiso 1 1 calc R U . . .
H33B H 0.4535 0.7669 0.1637 0.103 Uiso 1 1 calc R U . . .
H33C H 0.5312 0.6591 0.1738 0.103 Uiso 1 1 calc R U . . .
C34 C 0.3359(3) 0.6439(3) 0.2652(3) 0.1038(16) Uani 1 1 d . . . . .
H34A H 0.2922 0.6197 0.3152 0.156 Uiso 1 1 calc R U . . .
H34B H 0.3664 0.5908 0.2402 0.156 Uiso 1 1 calc R U . . .
H34C H 0.2891 0.6984 0.2339 0.156 Uiso 1 1 calc R U . . .
C35 C 0.5578(2) 0.36487(18) 0.47668(16) 0.0493(6) Uani 1 1 d . . . . .
H35A H 0.5864 0.3709 0.5176 0.074 Uiso 1 1 calc R U . . .
H35B H 0.6070 0.3111 0.4564 0.074 Uiso 1 1 calc R U . . .
H35C H 0.4846 0.3511 0.4967 0.074 Uiso 1 1 calc R U . . .
C36 C 0.8793(2) 0.51908(19) 0.19750(16) 0.0468(6) Uani 1 1 d . . . . .
C37 C 0.9320(2) 0.4208(2) 0.21898(18) 0.0554(7) Uani 1 1 d . . . . .
H37A H 0.9807 0.3832 0.1864 0.066 Uiso 1 1 calc R U . . .
C38 C 0.9005(2) 0.38869(19) 0.29595(18) 0.0498(7) Uani 1 1 d . . . . .
C39 C 0.8810(3) 0.5828(2) 0.11668(17) 0.0634(8) Uani 1 1 d . . . . .
C40 C 0.9991(4) 0.5869(4) 0.0784(3) 0.1192(18) Uani 1 1 d . . . . .
H40A H 1.0284 0.6187 0.1045 0.179 Uiso 1 1 calc R U . . .
H40B H 1.0014 0.6246 0.0250 0.179 Uiso 1 1 calc R U . . .
H40C H 1.0435 0.5201 0.0813 0.179 Uiso 1 1 calc R U . . .
C41 C 0.8323(5) 0.5351(4) 0.0761(2) 0.1139(17) Uani 1 1 d . . . . .
H41A H 0.8753 0.4679 0.0784 0.171 Uiso 1 1 calc R U . . .
H41B H 0.8342 0.5733 0.0228 0.171 Uiso 1 1 calc R U . . .
H41C H 0.7562 0.5336 0.1011 0.171 Uiso 1 1 calc R U . . .
C42 C 0.8133(4) 0.6864(3) 0.1117(2) 0.1040(17) Uani 1 1 d . . . . .
H42A H 0.8393 0.7164 0.1409 0.156 Uiso 1 1 calc R U . . .
H42B H 0.7361 0.6847 0.1326 0.156 Uiso 1 1 calc R U . . .
H42C H 0.8205 0.7251 0.0583 0.156 Uiso 1 1 calc R U . . .
C43 C 0.9306(3) 0.2884(2) 0.3482(2) 0.0683(9) Uani 1 1 d . . . . .
H43A H 0.8644 0.2706 0.3828 0.102 Uiso 1 1 calc R U . . .
H43B H 0.9824 0.2882 0.3778 0.102 Uiso 1 1 calc R U . . .
H43C H 0.9647 0.2408 0.3182 0.102 Uiso 1 1 calc R U . . .
C44 C 0.76117(18) 0.65626(17) 0.47813(13) 0.0369(5) Uani 1 1 d . . . . .
C45 C 0.8200(2) 0.57562(18) 0.52562(15) 0.0429(5) Uani 1 1 d . . . . .
H45A H 0.8478 0.5756 0.5674 0.051 Uiso 1 1 calc R U . . .
C46 C 0.82975(19) 0.49622(17) 0.49989(15) 0.0409(5) Uani 1 1 d . . . . .
C47 C 0.7239(2) 0.75920(19) 0.48760(17) 0.0514(6) Uani 1 1 d D U . . .
C48 C 0.6511(4) 0.8273(3) 0.4343(2) 0.0615(11) Uani 0.770(3) 1 d D U P A 1
H48A H 0.6935 0.8401 0.3823 0.092 Uiso 0.770(3) 1 calc R U P A 1
H48B H 0.6202 0.8891 0.4485 0.092 Uiso 0.770(3) 1 calc R U P A 1
H48C H 0.5915 0.7975 0.4368 0.092 Uiso 0.770(3) 1 calc R U P A 1
C49 C 0.8182(3) 0.7943(3) 0.4903(3) 0.0681(12) Uani 0.770(3) 1 d D U P A 1
H49A H 0.8697 0.7982 0.4417 0.102 Uiso 0.770(3) 1 calc R U P A 1
H49B H 0.8552 0.7485 0.5316 0.102 Uiso 0.770(3) 1 calc R U P A 1
H49C H 0.7920 0.8594 0.4994 0.102 Uiso 0.770(3) 1 calc R U P A 1
C50 C 0.6475(3) 0.7483(3) 0.5716(2) 0.0573(9) Uani 0.770(3) 1 d D U P A 1
H50A H 0.6912 0.7046 0.6099 0.086 Uiso 0.770(3) 1 calc R U P A 1
H50B H 0.5860 0.7209 0.5741 0.086 Uiso 0.770(3) 1 calc R U P A 1
H50C H 0.6192 0.8130 0.5815 0.086 Uiso 0.770(3) 1 calc R U P A 1
C48' C 0.7785(12) 0.7833(9) 0.5359(7) 0.0615(11) Uani 0.230(3) 1 d D U P A 2
H48D H 0.7474 0.7575 0.5895 0.092 Uiso 0.230(3) 1 calc R U P A 2
H48E H 0.7672 0.8547 0.5239 0.092 Uiso 0.230(3) 1 calc R U P A 2
H48F H 0.8572 0.7538 0.5264 0.092 Uiso 0.230(3) 1 calc R U P A 2
C49' C 0.6101(8) 0.8097(10) 0.4830(9) 0.0681(12) Uani 0.230(3) 1 d D U P A 2
H49D H 0.5633 0.7897 0.5326 0.102 Uiso 0.230(3) 1 calc R U P A 2
H49E H 0.5871 0.7925 0.4445 0.102 Uiso 0.230(3) 1 calc R U P A 2
H49F H 0.6033 0.8807 0.4689 0.102 Uiso 0.230(3) 1 calc R U P A 2
C50' C 0.7852(10) 0.8284(9) 0.3990(5) 0.0573(9) Uani 0.230(3) 1 d D U P A 2
H50D H 0.8652 0.8068 0.3930 0.086 Uiso 0.230(3) 1 calc R U P A 2
H50E H 0.7630 0.8982 0.3974 0.086 Uiso 0.230(3) 1 calc R U P A 2
H50F H 0.7612 0.8185 0.3575 0.086 Uiso 0.230(3) 1 calc R U P A 2
C51 C 0.8849(3) 0.3906(2) 0.5297(2) 0.0673(9) Uani 1 1 d . . . . .
H51A H 0.9396 0.3681 0.4886 0.101 Uiso 1 1 calc R U . . .
H51B H 0.8300 0.3507 0.5487 0.101 Uiso 1 1 calc R U . . .
H51C H 0.9210 0.3842 0.5711 0.101 Uiso 1 1 calc R U . . .
C52 C 0.9670(3) 0.8530(3) 0.1701(3) 0.1149(19) Uani 1 1 d . . . . .
H52A H 0.9632 0.9237 0.1520 0.172 Uiso 1 1 calc R U . . .
H52B H 0.9741 0.8274 0.1269 0.172 Uiso 1 1 calc R U . . .
H52C H 1.0307 0.8199 0.1950 0.172 Uiso 1 1 calc R U . . .
C53 C 0.8673(3) 0.8350(2) 0.2244(3) 0.0823(12) Uani 1 1 d . . . . .
H53A H 0.8041 0.8660 0.1979 0.099 Uiso 1 1 calc R U . . .
H53B H 0.8568 0.8677 0.2648 0.099 Uiso 1 1 calc R U . . .
C54 C 0.9570(2) 0.6783(2) 0.3020(2) 0.0661(9) Uani 1 1 d . . . . .
H54A H 0.9278 0.6351 0.3509 0.079 Uiso 1 1 calc R U . . .
H54B H 0.9842 0.7265 0.3141 0.079 Uiso 1 1 calc R U . . .
C55 C 1.0505(3) 0.6181(3) 0.2617(3) 0.0923(13) Uani 1 1 d . . . . .
H55A H 1.1060 0.5847 0.2940 0.138 Uiso 1 1 calc R U . . .
H55B H 1.0825 0.6603 0.2142 0.138 Uiso 1 1 calc R U . . .
H55C H 1.0251 0.5692 0.2501 0.138 Uiso 1 1 calc R U . . .
O5 O 0.508(3) 1.502(4) -0.010(3) 0.113(6) Uani 0.5 1 d D U P B -1
C56 C 0.668(2) 1.3790(19) -0.0037(16) 0.222(16) Uani 0.5 1 d D U P B -1
H56A H 0.7068 1.3281 -0.0299 0.333 Uiso 0.5 1 calc R U P B -1
H56B H 0.6582 1.3496 0.0514 0.333 Uiso 0.5 1 calc R U P B -1
H56C H 0.7100 1.4294 -0.0180 0.333 Uiso 0.5 1 calc R U P B -1
C57 C 0.5783(11) 1.4163(9) -0.0218(7) 0.126(4) Uani 0.5 1 d D U P B -1
H57A H 0.5353 1.3651 0.0023 0.151 Uiso 0.5 1 calc R U P B -1
H57B H 0.5913 1.4244 -0.0773 0.151 Uiso 0.5 1 calc R U P B -1
C58 C 0.4079(11) 1.5336(9) -0.0341(7) 0.142(5) Uani 0.5 1 d D U P B -1
H58A H 0.4245 1.5381 -0.0891 0.170 Uiso 0.5 1 calc R U P B -1
H58B H 0.3691 1.4797 -0.0087 0.170 Uiso 0.5 1 calc R U P B -1
C59 C 0.3399(18) 1.610(2) -0.0264(14) 0.160(9) Uani 0.5 1 d D U P B -1
H59A H 0.2769 1.6184 -0.0492 0.240 Uiso 0.5 1 calc R U P B -1
H59B H 0.3739 1.6665 -0.0518 0.240 Uiso 0.5 1 calc R U P B -1
H59C H 0.3151 1.6068 0.0278 0.240 Uiso 0.5 1 calc R U P B -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 C2 1.757(2) . ?
Cr1 H1B 1.77(2) . ?
Cr1 C3 1.832(2) . ?
Cr1 C1 1.833(2) . ?
Cr1 N3 2.1813(18) . ?
Cr1 N1 2.1944(18) . ?
Cr2 O2 2.0325(16) . ?
Cr2 N9 2.0886(19) . ?
Cr2 N7 2.1030(18) . ?
Cr2 O4 2.1333(17) . ?
Cr2 N11 2.428(2) . ?
B1 H1B 1.23(2) . ?
B1 N6 1.515(3) . ?
B1 N4 1.533(3) . ?
B1 N2 1.545(3) . ?
B2 N12 1.537(3) . ?
B2 N10 1.543(3) . ?
B2 N8 1.550(3) . ?
O1 C1 1.159(3) . ?
O2 C2 1.214(3) . ?
O3 C3 1.163(3) . ?
O4 C53 1.460(3) . ?
O4 C54 1.471(3) . ?
N1 C4 1.342(3) . ?
N1 N2 1.378(2) . ?
N2 C6 1.352(3) . ?
N3 C12 1.342(3) . ?
N3 N4 1.380(2) . ?
N4 C14 1.358(3) . ?
N5 C20 1.329(3) . ?
N5 N6 1.376(2) . ?
N6 C22 1.364(3) . ?
N7 C28 1.345(3) . ?
N7 N8 1.382(3) . ?
N8 C30 1.350(3) . ?
N9 C36 1.341(3) . ?
N9 N10 1.374(3) . ?
N10 C38 1.359(3) . ?
N11 C44 1.337(3) . ?
N11 N12 1.382(2) . ?
N12 C46 1.345(3) . ?
C4 C5 1.400(3) . ?
C4 C7 1.519(3) . ?
C5 C6 1.374(3) . ?
C6 C11 1.488(3) . ?
C7 C9 1.526(4) . ?
C7 C8 1.528(4) . ?
C7 C10 1.538(4) . ?
C12 C13 1.400(3) . ?
C12 C15 1.521(3) . ?
C13 C14 1.373(3) . ?
C14 C19 1.492(3) . ?
C15 C18 1.523(4) . ?
C15 C17 1.526(4) . ?
C15 C16 1.542(4) . ?
C20 C21 1.405(3) . ?
C20 C23 1.520(3) . ?
C21 C22 1.367(3) . ?
C22 C27 1.494(3) . ?
C23 C25 1.507(4) . ?
C23 C26 1.524(4) . ?
C23 C24 1.538(4) . ?
C28 C29 1.400(4) . ?
C28 C31 1.512(4) . ?
C29 C30 1.363(4) . ?
C30 C35 1.500(3) . ?
C31 C32 1.532(5) . ?
C31 C33 1.536(5) . ?
C31 C34 1.550(4) . ?
C36 C37 1.388(4) . ?
C36 C39 1.511(4) . ?
C37 C38 1.365(4) . ?
C38 C43 1.496(4) . ?
C39 C42 1.514(5) . ?
C39 C40 1.523(5) . ?
C39 C41 1.535(5) . ?
C44 C45 1.393(3) . ?
C44 C47 1.513(3) . ?
C45 C46 1.373(4) . ?
C46 C51 1.501(3) . ?
C47 C49' 1.458(10) . ?
C47 C48' 1.470(9) . ?
C47 C49 1.480(4) . ?
C47 C48 1.485(4) . ?
C47 C50 1.623(5) . ?
C47 C50' 1.775(10) . ?
C52 C53 1.458(5) . ?
C54 C55 1.474(5) . ?
O5 C57 1.38(5) . ?
O5 C58 1.38(5) . ?
C56 C57 1.21(2) . ?
C58 C59 1.24(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
C2 Cr1 H1B 90.7(8) . . ?
C2 Cr1 C3 86.02(10) . . ?
H1B Cr1 C3 176.7(8) . . ?
C2 Cr1 C1 84.09(10) . . ?
H1B Cr1 C1 93.1(8) . . ?
C3 Cr1 C1 86.75(10) . . ?
C2 Cr1 N3 98.42(9) . . ?
H1B Cr1 N3 74.8(8) . . ?
C3 Cr1 N3 105.49(8) . . ?
C1 Cr1 N3 167.61(8) . . ?
C2 Cr1 N1 166.14(8) . . ?
H1B Cr1 N1 77.0(8) . . ?
C3 Cr1 N1 106.35(8) . . ?
C1 Cr1 N1 90.29(8) . . ?
N3 Cr1 N1 84.49(7) . . ?
O2 Cr2 N9 154.82(8) . . ?
O2 Cr2 N7 98.90(7) . . ?
N9 Cr2 N7 83.22(7) . . ?
O2 Cr2 O4 90.27(7) . . ?
N9 Cr2 O4 89.80(7) . . ?
N7 Cr2 O4 170.32(7) . . ?
O2 Cr2 N11 103.37(7) . . ?
N9 Cr2 N11 101.81(7) . . ?
N7 Cr2 N11 84.69(7) . . ?
O4 Cr2 N11 90.22(7) . . ?
H1B B1 N6 106.9(11) . . ?
H1B B1 N4 103.6(11) . . ?
N6 B1 N4 116.34(17) . . ?
H1B B1 N2 105.0(11) . . ?
N6 B1 N2 115.62(17) . . ?
N4 B1 N2 108.12(17) . . ?
N12 B2 N10 112.67(19) . . ?
N12 B2 N8 109.90(18) . . ?
N10 B2 N8 108.7(2) . . ?
C2 O2 Cr2 157.23(16) . . ?
C53 O4 C54 113.2(2) . . ?
C53 O4 Cr2 124.58(17) . . ?
C54 O4 Cr2 117.76(16) . . ?
C4 N1 N2 106.26(17) . . ?
C4 N1 Cr1 148.85(15) . . ?
N2 N1 Cr1 104.81(12) . . ?
C6 N2 N1 110.63(17) . . ?
C6 N2 B1 137.23(19) . . ?
N1 N2 B1 111.51(16) . . ?
C12 N3 N4 106.33(17) . . ?
C12 N3 Cr1 147.44(15) . . ?
N4 N3 Cr1 105.85(12) . . ?
C14 N4 N3 110.33(17) . . ?
C14 N4 B1 137.42(19) . . ?
N3 N4 B1 110.84(16) . . ?
C20 N5 N6 105.77(17) . . ?
C22 N6 N5 110.37(16) . . ?
C22 N6 B1 127.02(17) . . ?
N5 N6 B1 120.87(17) . . ?
C28 N7 N8 106.16(18) . . ?
C28 N7 Cr2 143.31(16) . . ?
N8 N7 Cr2 110.35(13) . . ?
C30 N8 N7 109.89(18) . . ?
C30 N8 B2 127.08(19) . . ?
N7 N8 B2 122.60(17) . . ?
C36 N9 N10 107.19(19) . . ?
C36 N9 Cr2 140.17(18) . . ?
N10 N9 Cr2 112.51(14) . . ?
C38 N10 N9 108.9(2) . . ?
C38 N10 B2 129.7(2) . . ?
N9 N10 B2 120.12(17) . . ?
C44 N11 N12 106.03(18) . . ?
C44 N11 Cr2 144.97(16) . . ?
N12 N11 Cr2 101.78(13) . . ?
C46 N12 N11 110.04(18) . . ?
C46 N12 B2 127.55(19) . . ?
N11 N12 B2 121.80(18) . . ?
O1 C1 Cr1 176.0(2) . . ?
O2 C2 Cr1 173.34(19) . . ?
O3 C3 Cr1 174.1(2) . . ?
N1 C4 C5 109.2(2) . . ?
N1 C4 C7 123.4(2) . . ?
C5 C4 C7 127.4(2) . . ?
C6 C5 C4 107.0(2) . . ?
N2 C6 C5 106.8(2) . . ?
N2 C6 C11 123.9(2) . . ?
C5 C6 C11 129.2(2) . . ?
C4 C7 C9 111.3(2) . . ?
C4 C7 C8 109.5(2) . . ?
C9 C7 C8 109.0(2) . . ?
C4 C7 C10 109.2(2) . . ?
C9 C7 C10 108.0(2) . . ?
C8 C7 C10 109.8(3) . . ?
N3 C12 C13 109.3(2) . . ?
N3 C12 C15 123.6(2) . . ?
C13 C12 C15 127.1(2) . . ?
C14 C13 C12 107.0(2) . . ?
N4 C14 C13 106.9(2) . . ?
N4 C14 C19 125.0(2) . . ?
C13 C14 C19 128.1(2) . . ?
C12 C15 C18 109.9(2) . . ?
C12 C15 C17 110.1(2) . . ?
C18 C15 C17 110.4(2) . . ?
C12 C15 C16 109.2(2) . . ?
C18 C15 C16 109.3(3) . . ?
C17 C15 C16 107.9(2) . . ?
N5 C20 C21 110.68(19) . . ?
N5 C20 C23 120.8(2) . . ?
C21 C20 C23 128.5(2) . . ?
C22 C21 C20 105.87(19) . . ?
N6 C22 C21 107.25(18) . . ?
N6 C22 C27 123.16(18) . . ?
C21 C22 C27 129.5(2) . . ?
C25 C23 C20 111.1(2) . . ?
C25 C23 C26 113.1(3) . . ?
C20 C23 C26 108.6(2) . . ?
C25 C23 C24 107.6(3) . . ?
C20 C23 C24 109.7(2) . . ?
C26 C23 C24 106.5(3) . . ?
N7 C28 C29 109.3(2) . . ?
N7 C28 C31 123.5(2) . . ?
C29 C28 C31 127.1(2) . . ?
C30 C29 C28 106.6(2) . . ?
N8 C30 C29 107.9(2) . . ?
N8 C30 C35 123.3(2) . . ?
C29 C30 C35 128.8(2) . . ?
C28 C31 C32 109.0(3) . . ?
C28 C31 C33 111.3(2) . . ?
C32 C31 C33 110.3(3) . . ?
C28 C31 C34 108.4(3) . . ?
C32 C31 C34 109.3(3) . . ?
C33 C31 C34 108.5(3) . . ?
N9 C36 C37 109.2(2) . . ?
N9 C36 C39 125.0(2) . . ?
C37 C36 C39 125.6(2) . . ?
C38 C37 C36 106.8(2) . . ?
N10 C38 C37 107.9(2) . . ?
N10 C38 C43 122.7(3) . . ?
C37 C38 C43 129.3(2) . . ?
C36 C39 C42 113.1(2) . . ?
C36 C39 C40 109.0(3) . . ?
C42 C39 C40 108.9(3) . . ?
C36 C39 C41 107.0(3) . . ?
C42 C39 C41 108.2(4) . . ?
C40 C39 C41 110.6(3) . . ?
N11 C44 C45 110.0(2) . . ?
N11 C44 C47 124.5(2) . . ?
C45 C44 C47 125.4(2) . . ?
C46 C45 C44 106.2(2) . . ?
N12 C46 C45 107.7(2) . . ?
N12 C46 C51 122.9(2) . . ?
C45 C46 C51 129.4(2) . . ?
C49' C47 C48' 118.3(7) . . ?
C49 C47 C48 115.8(3) . . ?
C49' C47 C44 117.4(6) . . ?
C48' C47 C44 117.3(5) . . ?
C49 C47 C44 110.6(2) . . ?
C48 C47 C44 113.4(2) . . ?
C49 C47 C50 106.0(3) . . ?
C48 C47 C50 105.2(3) . . ?
C44 C47 C50 104.9(2) . . ?
C49' C47 C50' 97.5(6) . . ?
C48' C47 C50' 97.0(6) . . ?
C44 C47 C50' 102.1(4) . . ?
C52 C53 O4 114.8(3) . . ?
O4 C54 C55 115.2(3) . . ?
C57 O5 C58 120(7) . . ?
C56 C57 O5 128(4) . . ?
C59 C58 O5 124(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 N2 C6 -1.4(2) . . . . ?
Cr1 N1 N2 C6 -179.10(14) . . . . ?
C4 N1 N2 B1 -173.99(18) . . . . ?
Cr1 N1 N2 B1 8.35(18) . . . . ?
H1B B1 N2 C6 154.7(11) . . . . ?
N6 B1 N2 C6 37.2(3) . . . . ?
N4 B1 N2 C6 -95.2(3) . . . . ?
H1B B1 N2 N1 -35.6(12) . . . . ?
N6 B1 N2 N1 -153.11(17) . . . . ?
N4 B1 N2 N1 74.5(2) . . . . ?
C12 N3 N4 C14 2.6(2) . . . . ?
Cr1 N3 N4 C14 -172.40(15) . . . . ?
C12 N3 N4 B1 171.50(18) . . . . ?
Cr1 N3 N4 B1 -3.51(18) . . . . ?
H1B B1 N4 C14 -162.5(11) . . . . ?
N6 B1 N4 C14 -45.6(3) . . . . ?
N2 B1 N4 C14 86.4(3) . . . . ?
H1B B1 N4 N3 33.0(11) . . . . ?
N6 B1 N4 N3 149.89(18) . . . . ?
N2 B1 N4 N3 -78.1(2) . . . . ?
C20 N5 N6 C22 -2.2(2) . . . . ?
C20 N5 N6 B1 -168.21(19) . . . . ?
H1B B1 N6 C22 -61.6(12) . . . . ?
N4 B1 N6 C22 -176.71(19) . . . . ?
N2 B1 N6 C22 54.8(3) . . . . ?
H1B B1 N6 N5 101.9(12) . . . . ?
N4 B1 N6 N5 -13.2(3) . . . . ?
N2 B1 N6 N5 -141.72(19) . . . . ?
C28 N7 N8 C30 -1.8(2) . . . . ?
Cr2 N7 N8 C30 174.51(14) . . . . ?
C28 N7 N8 B2 171.1(2) . . . . ?
Cr2 N7 N8 B2 -12.6(2) . . . . ?
N12 B2 N8 C30 -115.4(2) . . . . ?
N10 B2 N8 C30 120.9(2) . . . . ?
N12 B2 N8 N7 73.0(3) . . . . ?
N10 B2 N8 N7 -50.7(3) . . . . ?
C36 N9 N10 C38 1.3(3) . . . . ?
Cr2 N9 N10 C38 -175.25(15) . . . . ?
C36 N9 N10 B2 -166.9(2) . . . . ?
Cr2 N9 N10 B2 16.5(2) . . . . ?
N12 B2 N10 C38 120.4(3) . . . . ?
N8 B2 N10 C38 -117.6(3) . . . . ?
N12 B2 N10 N9 -74.2(3) . . . . ?
N8 B2 N10 N9 47.9(3) . . . . ?
C44 N11 N12 C46 -1.2(2) . . . . ?
Cr2 N11 N12 C46 157.27(15) . . . . ?
C44 N11 N12 B2 170.5(2) . . . . ?
Cr2 N11 N12 B2 -31.1(2) . . . . ?
N10 B2 N12 C46 -104.9(3) . . . . ?
N8 B2 N12 C46 133.8(2) . . . . ?
N10 B2 N12 N11 85.0(2) . . . . ?
N8 B2 N12 N11 -36.3(3) . . . . ?
N2 N1 C4 C5 0.6(2) . . . . ?
Cr1 N1 C4 C5 176.2(2) . . . . ?
N2 N1 C4 C7 179.9(2) . . . . ?
Cr1 N1 C4 C7 -4.5(4) . . . . ?
N1 C4 C5 C6 0.4(3) . . . . ?
C7 C4 C5 C6 -178.8(2) . . . . ?
N1 N2 C6 C5 1.7(3) . . . . ?
B1 N2 C6 C5 171.5(2) . . . . ?
N1 N2 C6 C11 -176.9(2) . . . . ?
B1 N2 C6 C11 -7.1(4) . . . . ?
C4 C5 C6 N2 -1.3(3) . . . . ?
C4 C5 C6 C11 177.2(2) . . . . ?
N1 C4 C7 C9 54.6(3) . . . . ?
C5 C4 C7 C9 -126.2(3) . . . . ?
N1 C4 C7 C8 -65.9(3) . . . . ?
C5 C4 C7 C8 113.3(3) . . . . ?
N1 C4 C7 C10 173.8(3) . . . . ?
C5 C4 C7 C10 -7.0(4) . . . . ?
N4 N3 C12 C13 -1.2(3) . . . . ?
Cr1 N3 C12 C13 169.8(2) . . . . ?
N4 N3 C12 C15 179.6(2) . . . . ?
Cr1 N3 C12 C15 -9.3(5) . . . . ?
N3 C12 C13 C14 -0.5(3) . . . . ?
C15 C12 C13 C14 178.6(3) . . . . ?
N3 N4 C14 C13 -3.0(3) . . . . ?
B1 N4 C14 C13 -167.5(2) . . . . ?
N3 N4 C14 C19 174.8(2) . . . . ?
B1 N4 C14 C19 10.2(4) . . . . ?
C12 C13 C14 N4 2.1(3) . . . . ?
C12 C13 C14 C19 -175.5(3) . . . . ?
N3 C12 C15 C18 -54.3(3) . . . . ?
C13 C12 C15 C18 126.7(3) . . . . ?
N3 C12 C15 C17 67.6(3) . . . . ?
C13 C12 C15 C17 -111.4(3) . . . . ?
N3 C12 C15 C16 -174.1(3) . . . . ?
C13 C12 C15 C16 6.9(4) . . . . ?
N6 N5 C20 C21 1.1(2) . . . . ?
N6 N5 C20 C23 179.24(19) . . . . ?
N5 C20 C21 C22 0.3(3) . . . . ?
C23 C20 C21 C22 -177.6(2) . . . . ?
N5 N6 C22 C21 2.5(2) . . . . ?
B1 N6 C22 C21 167.4(2) . . . . ?
N5 N6 C22 C27 -174.1(2) . . . . ?
B1 N6 C22 C27 -9.2(3) . . . . ?
C20 C21 C22 N6 -1.7(2) . . . . ?
C20 C21 C22 C27 174.6(2) . . . . ?
N5 C20 C23 C25 14.7(4) . . . . ?
C21 C20 C23 C25 -167.5(3) . . . . ?
N5 C20 C23 C26 -110.3(3) . . . . ?
C21 C20 C23 C26 67.4(4) . . . . ?
N5 C20 C23 C24 133.6(2) . . . . ?
C21 C20 C23 C24 -48.7(3) . . . . ?
N8 N7 C28 C29 1.7(3) . . . . ?
Cr2 N7 C28 C29 -172.5(2) . . . . ?
N8 N7 C28 C31 179.4(2) . . . . ?
Cr2 N7 C28 C31 5.2(4) . . . . ?
N7 C28 C29 C30 -0.9(3) . . . . ?
C31 C28 C29 C30 -178.5(3) . . . . ?
N7 N8 C30 C29 1.2(3) . . . . ?
B2 N8 C30 C29 -171.3(2) . . . . ?
N7 N8 C30 C35 -177.2(2) . . . . ?
B2 N8 C30 C35 10.3(4) . . . . ?
C28 C29 C30 N8 -0.2(3) . . . . ?
C28 C29 C30 C35 178.1(2) . . . . ?
N7 C28 C31 C32 -80.3(3) . . . . ?
C29 C28 C31 C32 96.9(3) . . . . ?
N7 C28 C31 C33 41.6(4) . . . . ?
C29 C28 C31 C33 -141.2(3) . . . . ?
N7 C28 C31 C34 160.8(3) . . . . ?
C29 C28 C31 C34 -22.0(4) . . . . ?
N10 N9 C36 C37 -1.5(3) . . . . ?
Cr2 N9 C36 C37 173.5(2) . . . . ?
N10 N9 C36 C39 173.6(3) . . . . ?
Cr2 N9 C36 C39 -11.4(5) . . . . ?
N9 C36 C37 C38 1.2(3) . . . . ?
C39 C36 C37 C38 -173.9(3) . . . . ?
N9 N10 C38 C37 -0.6(3) . . . . ?
B2 N10 C38 C37 166.1(2) . . . . ?
N9 N10 C38 C43 -179.5(2) . . . . ?
B2 N10 C38 C43 -12.8(4) . . . . ?
C36 C37 C38 N10 -0.4(3) . . . . ?
C36 C37 C38 C43 178.4(3) . . . . ?
N9 C36 C39 C42 4.3(5) . . . . ?
C37 C36 C39 C42 178.6(3) . . . . ?
N9 C36 C39 C40 125.7(3) . . . . ?
C37 C36 C39 C40 -60.0(4) . . . . ?
N9 C36 C39 C41 -114.7(3) . . . . ?
C37 C36 C39 C41 59.6(4) . . . . ?
N12 N11 C44 C45 1.4(3) . . . . ?
Cr2 N11 C44 C45 -139.9(2) . . . . ?
N12 N11 C44 C47 -175.5(2) . . . . ?
Cr2 N11 C44 C47 43.2(4) . . . . ?
N11 C44 C45 C46 -1.1(3) . . . . ?
C47 C44 C45 C46 175.8(2) . . . . ?
N11 N12 C46 C45 0.5(3) . . . . ?
B2 N12 C46 C45 -170.5(2) . . . . ?
N11 N12 C46 C51 -179.3(2) . . . . ?
B2 N12 C46 C51 9.6(4) . . . . ?
C44 C45 C46 N12 0.3(3) . . . . ?
C44 C45 C46 C51 -179.8(3) . . . . ?
N11 C44 C47 C49' 44.4(8) . . . . ?
C45 C44 C47 C49' -132.1(7) . . . . ?
N11 C44 C47 C48' -165.3(7) . . . . ?
C45 C44 C47 C48' 18.2(8) . . . . ?
N11 C44 C47 C49 -128.3(3) . . . . ?
C45 C44 C47 C49 55.2(4) . . . . ?
N11 C44 C47 C48 3.6(4) . . . . ?
C45 C44 C47 C48 -172.9(3) . . . . ?
N11 C44 C47 C50 117.9(3) . . . . ?
C45 C44 C47 C50 -58.6(3) . . . . ?
N11 C44 C47 C50' -60.8(5) . . . . ?
C45 C44 C47 C50' 122.7(5) . . . . ?
C54 O4 C53 C52 58.6(5) . . . . ?
Cr2 O4 C53 C52 -145.6(3) . . . . ?
C53 O4 C54 C55 -100.7(3) . . . . ?
Cr2 O4 C54 C55 101.8(3) . . . . ?
C58 O5 C57 C56 -179.4(17) . . . . ?
C57 O5 C58 C59 -179(2) . . . . ?

_refine_diff_density_max         0.549
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_kla0137
_database_code_depnum_ccdc_archive 'CCDC 1058340'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H42 B Cr N6'
_chemical_formula_weight         489.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.792(3)
_cell_length_b                   13.394(3)
_cell_length_c                   18.815(4)
_cell_angle_alpha                86.554(4)
_cell_angle_beta                 87.189(4)
_cell_angle_gamma                77.250(4)
_cell_volume                     2891.1(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    964
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      28.08

_exptl_crystal_description       Needle
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_F_000             1052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    0.418
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9381
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 836.6
_diffrn_reflns_number            33993
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.855
_diffrn_reflns_theta_max         28.309
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14254
_reflns_number_gt                9938
_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. 
;

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0672P)²+2.3739P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14254
_refine_ls_number_parameters     637
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1761
_refine_ls_wR_factor_gt          0.1542
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.31710(4) 0.23565(3) 0.34920(2) 0.02778(11) Uani 1 1 d . . . . .
Cr2 Cr 0.18738(4) 0.26577(3) 0.14981(2) 0.03021(11) Uani 1 1 d . . . . .
B1 B 0.4797(3) 0.3243(2) 0.43416(17) 0.0325(6) Uani 1 1 d . . . . .
H1B H 0.540(3) 0.357(2) 0.4656(16) 0.039 Uiso 1 1 d . U . . .
B2 B 0.1056(3) 0.1361(3) 0.04616(17) 0.0359(7) Uani 1 1 d . . . . .
H2B H 0.080(3) 0.084(2) 0.0106(16) 0.043 Uiso 1 1 d . U . . .
N1 N 0.47584(19) 0.15159(16) 0.38901(11) 0.0288(4) Uani 1 1 d . . . . .
N2 N 0.53449(19) 0.20997(17) 0.42536(11) 0.0296(5) Uani 1 1 d . . . . .
N3 N 0.27403(19) 0.29652(17) 0.44961(11) 0.0303(5) Uani 1 1 d . . . . .
N4 N 0.3618(2) 0.33558(16) 0.47580(11) 0.0306(5) Uani 1 1 d . . . . .
N5 N 0.3679(2) 0.46386(18) 0.35368(13) 0.0392(6) Uani 1 1 d . . . . .
N6 N 0.4558(2) 0.37734(17) 0.35845(12) 0.0326(5) Uani 1 1 d . . . . .
N7 N 0.0283(2) 0.30948(18) 0.09686(12) 0.0350(5) Uani 1 1 d . . . . .
N8 N 0.0114(2) 0.23442(19) 0.05421(12) 0.0353(5) Uani 1 1 d . . . . .
N9 N 0.2722(2) 0.22458(18) 0.05165(11) 0.0331(5) Uani 1 1 d . . . . .
N10 N 0.2179(2) 0.16478(19) 0.01401(12) 0.0363(5) Uani 1 1 d . . . . .
N11 N 0.0383(2) 0.0956(2) 0.17101(13) 0.0391(5) Uani 1 1 d . . . . .
N12 N 0.1309(2) 0.08549(18) 0.12210(12) 0.0350(5) Uani 1 1 d . . . . .
C1 C 0.5424(2) 0.0560(2) 0.39030(13) 0.0303(5) Uani 1 1 d . . . . .
C2 C 0.6433(2) 0.0535(2) 0.42705(14) 0.0350(6) Uani 1 1 d . . . . .
H2A H 0.7048 -0.0045 0.4356 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6360(2) 0.1511(2) 0.44841(15) 0.0337(6) Uani 1 1 d . . . . .
C4 C 0.5086(3) -0.0312(2) 0.35480(15) 0.0353(6) Uani 1 1 d . . . . .
C5 C 0.3781(3) -0.0258(2) 0.36476(17) 0.0420(7) Uani 1 1 d . . . . .
H5A H 0.3351 0.0359 0.3393 0.063 Uiso 1 1 calc R U . . .
H5B H 0.3558 -0.0232 0.4156 0.063 Uiso 1 1 calc R U . . .
H5C H 0.3595 -0.0866 0.3458 0.063 Uiso 1 1 calc R U . . .
C6 C 0.5430(3) -0.0254(3) 0.27502(17) 0.0487(8) Uani 1 1 d . . . . .
H6A H 0.6274 -0.0326 0.2692 0.073 Uiso 1 1 calc R U . . .
H6B H 0.5036 0.0409 0.2535 0.073 Uiso 1 1 calc R U . . .
H6C H 0.5200 -0.0808 0.2515 0.073 Uiso 1 1 calc R U . . .
C7 C 0.5746(3) -0.1337(2) 0.3887(2) 0.0544(9) Uani 1 1 d . . . . .
H7A H 0.6585 -0.1398 0.3804 0.082 Uiso 1 1 calc R U . . .
H7B H 0.5509 -0.1905 0.3673 0.082 Uiso 1 1 calc R U . . .
H7C H 0.5564 -0.1361 0.4401 0.082 Uiso 1 1 calc R U . . .
C8 C 0.7199(3) 0.1926(3) 0.48874(17) 0.0451(7) Uani 1 1 d . . . . .
H8A H 0.6812 0.2219 0.5324 0.068 Uiso 1 1 calc R U . . .
H8B H 0.7472 0.2459 0.4592 0.068 Uiso 1 1 calc R U . . .
H8C H 0.7864 0.1371 0.5011 0.068 Uiso 1 1 calc R U . . .
C9 C 0.1830(2) 0.3182(2) 0.49639(14) 0.0325(6) Uani 1 1 d . . . . .
C10 C 0.2127(3) 0.3704(2) 0.55201(15) 0.0379(6) Uani 1 1 d . . . . .
H10A H 0.1646 0.3942 0.5922 0.045 Uiso 1 1 calc R U . . .
C11 C 0.3252(3) 0.3808(2) 0.53746(14) 0.0342(6) Uani 1 1 d . . . . .
C12 C 0.0690(3) 0.2880(2) 0.48594(16) 0.0392(6) Uani 1 1 d . . . . .
C13 C 0.0031(3) 0.3566(3) 0.42660(19) 0.0555(9) Uani 1 1 d . . . . .
H13A H 0.0513 0.3504 0.3825 0.083 Uiso 1 1 calc R U . . .
H13B H -0.0146 0.4280 0.4402 0.083 Uiso 1 1 calc R U . . .
H13C H -0.0695 0.3352 0.4191 0.083 Uiso 1 1 calc R U . . .
C14 C 0.0913(3) 0.1757(3) 0.4668(2) 0.0528(8) Uani 1 1 d . . . . .
H14A H 0.1321 0.1320 0.5054 0.079 Uiso 1 1 calc R U . . .
H14B H 0.1392 0.1663 0.4226 0.079 Uiso 1 1 calc R U . . .
H14C H 0.0169 0.1569 0.4601 0.079 Uiso 1 1 calc R U . . .
C15 C -0.0071(3) 0.3014(3) 0.55450(19) 0.0611(10) Uani 1 1 d . . . . .
H15A H 0.0341 0.2588 0.5934 0.092 Uiso 1 1 calc R U . . .
H15B H -0.0802 0.2806 0.5474 0.092 Uiso 1 1 calc R U . . .
H15C H -0.0240 0.3735 0.5666 0.092 Uiso 1 1 calc R U . . .
C16 C 0.3989(3) 0.4310(3) 0.57992(18) 0.0536(9) Uani 1 1 d . . . . .
H16A H 0.4736 0.3835 0.5883 0.080 Uiso 1 1 calc R U . . .
H16B H 0.3590 0.4495 0.6257 0.080 Uiso 1 1 calc R U . . .
H16C H 0.4125 0.4930 0.5536 0.080 Uiso 1 1 calc R U . . .
C17 C 0.3851(3) 0.5111(2) 0.29130(16) 0.0445(7) Uani 1 1 d . . . . .
C18 C 0.4850(3) 0.4563(2) 0.25547(16) 0.0439(7) Uani 1 1 d . . . . .
H18A H 0.5159 0.4737 0.2100 0.053 Uiso 1 1 calc R U . . .
C19 C 0.5284(3) 0.3731(2) 0.29942(15) 0.0380(6) Uani 1 1 d . . . . .
C20 C 0.3037(4) 0.6105(3) 0.26965(19) 0.0684(12) Uani 1 1 d . . . . .
C21 C 0.1690(5) 0.5922(5) 0.2815(4) 0.136(3) Uani 1 1 d . . . . .
H21A H 0.1133 0.6579 0.2748 0.204 Uiso 1 1 calc R U . . .
H21B H 0.1587 0.5634 0.3299 0.204 Uiso 1 1 calc R U . . .
H21C H 0.1557 0.5447 0.2469 0.204 Uiso 1 1 calc R U . . .
C22 C 0.3081(7) 0.6354(5) 0.1951(3) 0.165(4) Uani 1 1 d . . . . .
H22A H 0.3786 0.6609 0.1824 0.248 Uiso 1 1 calc R U . . .
H22B H 0.2395 0.6885 0.1825 0.248 Uiso 1 1 calc R U . . .
H22C H 0.3092 0.5740 0.1689 0.248 Uiso 1 1 calc R U . . .
C23 C 0.2937(6) 0.6857(4) 0.3234(3) 0.112(2) Uani 1 1 d . . . . .
H23A H 0.3627 0.7154 0.3201 0.168 Uiso 1 1 calc R U . . .
H23B H 0.2875 0.6523 0.3708 0.168 Uiso 1 1 calc R U . . .
H23C H 0.2241 0.7400 0.3156 0.168 Uiso 1 1 calc R U . . .
C24 C 0.6357(3) 0.2909(3) 0.28813(19) 0.0556(9) Uani 1 1 d . . . . .
H24A H 0.6148 0.2239 0.2905 0.083 Uiso 1 1 calc R U . . .
H24B H 0.6908 0.2923 0.3252 0.083 Uiso 1 1 calc R U . . .
H24C H 0.6718 0.3027 0.2412 0.083 Uiso 1 1 calc R U . . .
C25 C -0.0684(3) 0.3841(2) 0.09457(17) 0.0412(7) Uani 1 1 d . . . . .
C26 C -0.1481(3) 0.3562(3) 0.05129(19) 0.0510(8) Uani 1 1 d . . . . .
H26A H -0.2237 0.3948 0.0408 0.061 Uiso 1 1 calc R U . . .
C27 C -0.0957(3) 0.2618(3) 0.02688(17) 0.0448(7) Uani 1 1 d . . . . .
C28 C -0.0819(3) 0.4807(3) 0.1349(2) 0.0536(9) Uani 1 1 d . . . . .
C29 C -0.1885(5) 0.5603(4) 0.1094(3) 0.111(2) Uani 1 1 d . . . . .
H29A H -0.1767 0.5793 0.0589 0.167 Uiso 1 1 calc R U . . .
H29B H -0.1992 0.6213 0.1374 0.167 Uiso 1 1 calc R U . . .
H29C H -0.2578 0.5311 0.1157 0.167 Uiso 1 1 calc R U . . .
C30 C -0.0987(4) 0.4571(4) 0.2147(2) 0.0741(12) Uani 1 1 d . . . . .
H30A H -0.0327 0.4040 0.2312 0.111 Uiso 1 1 calc R U . . .
H30B H -0.1709 0.4327 0.2235 0.111 Uiso 1 1 calc R U . . .
H30C H -0.1033 0.5194 0.2405 0.111 Uiso 1 1 calc R U . . .
C31 C 0.0255(4) 0.5251(3) 0.1211(3) 0.0778(13) Uani 1 1 d . . . . .
H31A H 0.0938 0.4758 0.1387 0.117 Uiso 1 1 calc R U . . .
H31B H 0.0155 0.5889 0.1459 0.117 Uiso 1 1 calc R U . . .
H31C H 0.0363 0.5392 0.0698 0.117 Uiso 1 1 calc R U . . .
C32 C -0.1394(3) 0.1957(3) -0.0221(2) 0.0671(11) Uani 1 1 d . . . . .
H32A H -0.1420 0.1297 0.0027 0.101 Uiso 1 1 calc R U . . .
H32B H -0.0870 0.1842 -0.0643 0.101 Uiso 1 1 calc R U . . .
H32C H -0.2176 0.2299 -0.0367 0.101 Uiso 1 1 calc R U . . .
C33 C 0.3653(2) 0.2395(2) 0.01097(15) 0.0348(6) Uani 1 1 d . . . . .
C34 C 0.3694(3) 0.1892(3) -0.05194(16) 0.0444(7) Uani 1 1 d . . . . .
H34A H 0.4258 0.1873 -0.0899 0.053 Uiso 1 1 calc R U . . .
C35 C 0.2762(3) 0.1427(3) -0.04863(16) 0.0449(7) Uani 1 1 d . . . . .
C36 C 0.4494(3) 0.3001(2) 0.03518(16) 0.0403(7) Uani 1 1 d . . . . .
C37 C 0.5376(3) 0.2299(3) 0.08470(18) 0.0522(8) Uani 1 1 d . . . . .
H37A H 0.4958 0.2051 0.1260 0.078 Uiso 1 1 calc R U . . .
H37B H 0.5919 0.2688 0.1009 0.078 Uiso 1 1 calc R U . . .
H37C H 0.5809 0.1715 0.0586 0.078 Uiso 1 1 calc R U . . .
C38 C 0.3860(3) 0.3948(2) 0.07365(18) 0.0484(8) Uani 1 1 d . . . . .
H38A H 0.3262 0.4360 0.0432 0.073 Uiso 1 1 calc R U . . .
H38B H 0.4419 0.4358 0.0843 0.073 Uiso 1 1 calc R U . . .
H38C H 0.3494 0.3735 0.1182 0.073 Uiso 1 1 calc R U . . .
C39 C 0.5161(3) 0.3348(3) -0.03068(19) 0.0558(9) Uani 1 1 d . . . . .
H39A H 0.4609 0.3779 -0.0631 0.084 Uiso 1 1 calc R U . . .
H39B H 0.5589 0.2746 -0.0551 0.084 Uiso 1 1 calc R U . . .
H39C H 0.5709 0.3741 -0.0157 0.084 Uiso 1 1 calc R U . . .
C40 C 0.2377(4) 0.0793(4) -0.1021(2) 0.0728(12) Uani 1 1 d . . . . .
H40A H 0.1579 0.1108 -0.1152 0.109 Uiso 1 1 calc R U . . .
H40B H 0.2406 0.0100 -0.0812 0.109 Uiso 1 1 calc R U . . .
H40C H 0.2895 0.0756 -0.1446 0.109 Uiso 1 1 calc R U . . .
C41 C 0.0719(3) 0.0254(2) 0.22329(16) 0.0379(6) Uani 1 1 d . . . . .
C42 C 0.1838(3) -0.0316(2) 0.20854(17) 0.0410(7) Uani 1 1 d . . . . .
H42A H 0.2268 -0.0863 0.2373 0.049 Uiso 1 1 calc R U . . .
C43 C 0.2191(3) 0.0069(2) 0.14438(16) 0.0370(6) Uani 1 1 d . . . . .
C44 C -0.0108(3) 0.0140(3) 0.28602(18) 0.0487(8) Uani 1 1 d . . . . .
C45 C 0.0570(3) -0.0283(3) 0.35201(18) 0.0576(9) Uani 1 1 d . . . . .
H45A H 0.1031 -0.0973 0.3437 0.086 Uiso 1 1 calc R U . . .
H45B H 0.0026 -0.0315 0.3927 0.086 Uiso 1 1 calc R U . . .
H45C H 0.1090 0.0166 0.3621 0.086 Uiso 1 1 calc R U . . .
C46 C -0.0862(4) 0.1187(4) 0.3031(2) 0.0917(18) Uani 1 1 d . . . . .
H46A H -0.0364 0.1640 0.3159 0.138 Uiso 1 1 calc R U . . .
H46B H -0.1404 0.1106 0.3431 0.138 Uiso 1 1 calc R U . . .
H46C H -0.1302 0.1487 0.2613 0.138 Uiso 1 1 calc R U . . .
C47 C -0.0822(5) -0.0619(5) 0.2682(2) 0.114(2) Uani 1 1 d . . . . .
H47A H -0.0315 -0.1204 0.2456 0.170 Uiso 1 1 calc R U . . .
H47B H -0.1429 -0.0284 0.2355 0.170 Uiso 1 1 calc R U . . .
H47C H -0.1184 -0.0859 0.3120 0.170 Uiso 1 1 calc R U . . .
C48 C 0.3320(3) -0.0260(3) 0.10292(19) 0.0509(8) Uani 1 1 d . . . . .
H48A H 0.3164 -0.0445 0.0553 0.076 Uiso 1 1 calc R U . . .
H48B H 0.3806 -0.0854 0.1278 0.076 Uiso 1 1 calc R U . . .
H48C H 0.3728 0.0305 0.0986 0.076 Uiso 1 1 calc R U . . .
C49 C 0.1931(2) 0.2809(2) 0.26483(14) 0.0334(6) Uani 1 1 d D . . . .
H49A H 0.178(3) 0.3506(16) 0.2676(15) 0.040 Uiso 1 1 d D U . . .
H49B H 0.134(2) 0.247(2) 0.2774(15) 0.040 Uiso 1 1 d D U . . .
C50 C 0.3061(2) 0.2228(2) 0.23545(14) 0.0335(6) Uani 1 1 d D . . . .
H50A H 0.319(3) 0.1532(16) 0.2348(16) 0.040 Uiso 1 1 d D U . . .
H50B H 0.363(2) 0.257(2) 0.2231(16) 0.040 Uiso 1 1 d D 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 2.098(2) . ?
Cr1 N1 2.107(2) . ?
Cr1 C50 2.170(3) . ?
Cr1 C49 2.178(3) . ?
Cr2 N9 2.101(2) . ?
Cr2 N7 2.118(2) . ?
Cr2 C50 2.155(3) . ?
Cr2 C49 2.191(3) . ?
B1 N2 1.540(4) . ?
B1 N4 1.544(4) . ?
B1 N6 1.563(4) . ?
B2 N8 1.534(4) . ?
B2 N10 1.545(4) . ?
B2 N12 1.558(4) . ?
N1 C1 1.346(3) . ?
N1 N2 1.381(3) . ?
N2 C3 1.355(3) . ?
N3 C9 1.346(3) . ?
N3 N4 1.381(3) . ?
N4 C11 1.349(3) . ?
N5 C17 1.327(4) . ?
N5 N6 1.375(3) . ?
N6 C19 1.365(4) . ?
N7 C25 1.341(4) . ?
N7 N8 1.377(3) . ?
N8 C27 1.353(4) . ?
N9 C33 1.352(3) . ?
N9 N10 1.375(3) . ?
N10 C35 1.349(4) . ?
N11 C41 1.331(4) . ?
N11 N12 1.382(3) . ?
N12 C43 1.368(4) . ?
C1 C2 1.398(4) . ?
C1 C4 1.515(4) . ?
C2 C3 1.375(4) . ?
C3 C8 1.493(4) . ?
C4 C5 1.527(4) . ?
C4 C7 1.539(4) . ?
C4 C6 1.538(4) . ?
C9 C10 1.392(4) . ?
C9 C12 1.512(4) . ?
C10 C11 1.377(4) . ?
C11 C16 1.495(4) . ?
C12 C15 1.531(4) . ?
C12 C14 1.531(4) . ?
C12 C13 1.530(5) . ?
C17 C18 1.407(5) . ?
C17 C20 1.507(5) . ?
C18 C19 1.367(4) . ?
C19 C24 1.498(4) . ?
C20 C22 1.424(6) . ?
C20 C23 1.452(6) . ?
C20 C21 1.662(8) . ?
C25 C26 1.398(4) . ?
C25 C28 1.513(5) . ?
C26 C27 1.374(5) . ?
C27 C32 1.497(5) . ?
C28 C31 1.518(6) . ?
C28 C30 1.528(5) . ?
C28 C29 1.534(5) . ?
C33 C34 1.390(4) . ?
C33 C36 1.515(4) . ?
C34 C35 1.375(5) . ?
C35 C40 1.502(5) . ?
C36 C38 1.527(4) . ?
C36 C39 1.539(4) . ?
C36 C37 1.546(4) . ?
C41 C42 1.394(4) . ?
C41 C44 1.516(4) . ?
C42 C43 1.366(4) . ?
C43 C48 1.503(4) . ?
C44 C45 1.522(5) . ?
C44 C47 1.517(5) . ?
C44 C46 1.529(5) . ?
C49 C50 1.487(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cr1 N1 89.05(9) . . ?
N3 Cr1 C50 157.51(10) . . ?
N1 Cr1 C50 112.56(10) . . ?
N3 Cr1 C49 118.75(10) . . ?
N1 Cr1 C49 152.19(10) . . ?
C50 Cr1 C49 39.98(10) . . ?
N9 Cr2 N7 88.87(9) . . ?
N9 Cr2 C50 110.61(10) . . ?
N7 Cr2 C50 159.58(10) . . ?
N9 Cr2 C49 150.31(10) . . ?
N7 Cr2 C49 120.83(10) . . ?
C50 Cr2 C49 39.99(10) . . ?
N2 B1 N4 109.8(2) . . ?
N2 B1 N6 108.3(2) . . ?
N4 B1 N6 107.8(2) . . ?
N8 B2 N10 108.9(2) . . ?
N8 B2 N12 107.6(2) . . ?
N10 B2 N12 108.4(2) . . ?
C1 N1 N2 106.4(2) . . ?
C1 N1 Cr1 140.17(18) . . ?
N2 N1 Cr1 113.38(16) . . ?
C3 N2 N1 109.9(2) . . ?
C3 N2 B1 130.8(2) . . ?
N1 N2 B1 119.3(2) . . ?
C9 N3 N4 106.5(2) . . ?
C9 N3 Cr1 140.35(19) . . ?
N4 N3 Cr1 112.88(15) . . ?
C11 N4 N3 109.9(2) . . ?
C11 N4 B1 130.2(2) . . ?
N3 N4 B1 119.9(2) . . ?
C17 N5 N6 106.2(2) . . ?
C19 N6 N5 110.1(2) . . ?
C19 N6 B1 129.2(2) . . ?
N5 N6 B1 117.1(2) . . ?
C25 N7 N8 106.9(2) . . ?
C25 N7 Cr2 140.9(2) . . ?
N8 N7 Cr2 111.97(17) . . ?
C27 N8 N7 109.7(2) . . ?
C27 N8 B2 129.9(3) . . ?
N7 N8 B2 120.3(2) . . ?
C33 N9 N10 106.5(2) . . ?
C33 N9 Cr2 140.1(2) . . ?
N10 N9 Cr2 113.40(16) . . ?
C35 N10 N9 110.0(2) . . ?
C35 N10 B2 131.0(3) . . ?
N9 N10 B2 119.0(2) . . ?
C41 N11 N12 105.9(2) . . ?
C43 N12 N11 109.7(2) . . ?
C43 N12 B2 130.0(2) . . ?
N11 N12 B2 117.1(2) . . ?
N1 C1 C2 109.5(2) . . ?
N1 C1 C4 122.6(2) . . ?
C2 C1 C4 127.9(2) . . ?
C3 C2 C1 106.6(2) . . ?
N2 C3 C2 107.6(2) . . ?
N2 C3 C8 122.8(3) . . ?
C2 C3 C8 129.7(3) . . ?
C1 C4 C5 110.9(2) . . ?
C1 C4 C7 109.0(2) . . ?
C5 C4 C7 108.7(3) . . ?
C1 C4 C6 109.0(2) . . ?
C5 C4 C6 110.2(2) . . ?
C7 C4 C6 109.1(3) . . ?
N3 C9 C10 109.4(2) . . ?
N3 C9 C12 122.4(2) . . ?
C10 C9 C12 128.3(3) . . ?
C11 C10 C9 106.7(2) . . ?
N4 C11 C10 107.6(2) . . ?
N4 C11 C16 123.7(3) . . ?
C10 C11 C16 128.7(3) . . ?
C9 C12 C15 110.1(3) . . ?
C9 C12 C14 110.1(3) . . ?
C15 C12 C14 108.7(3) . . ?
C9 C12 C13 109.9(3) . . ?
C15 C12 C13 108.2(3) . . ?
C14 C12 C13 109.8(3) . . ?
N5 C17 C18 110.3(3) . . ?
N5 C17 C20 119.8(3) . . ?
C18 C17 C20 129.9(3) . . ?
C19 C18 C17 106.0(3) . . ?
N6 C19 C18 107.3(3) . . ?
N6 C19 C24 124.4(3) . . ?
C18 C19 C24 128.3(3) . . ?
C22 C20 C23 123.5(5) . . ?
C22 C20 C17 113.5(4) . . ?
C23 C20 C17 111.6(3) . . ?
C22 C20 C21 101.3(5) . . ?
C23 C20 C21 96.2(5) . . ?
C17 C20 C21 107.1(4) . . ?
N7 C25 C26 109.2(3) . . ?
N7 C25 C28 122.2(3) . . ?
C26 C25 C28 128.5(3) . . ?
C27 C26 C25 106.6(3) . . ?
N8 C27 C26 107.6(3) . . ?
N8 C27 C32 122.3(3) . . ?
C26 C27 C32 130.1(3) . . ?
C25 C28 C31 109.5(3) . . ?
C25 C28 C30 110.2(3) . . ?
C31 C28 C30 109.9(3) . . ?
C25 C28 C29 109.8(3) . . ?
C31 C28 C29 108.7(4) . . ?
C30 C28 C29 108.7(4) . . ?
N9 C33 C34 109.1(3) . . ?
N9 C33 C36 122.4(3) . . ?
C34 C33 C36 128.4(3) . . ?
C35 C34 C33 106.8(3) . . ?
N10 C35 C34 107.5(3) . . ?
N10 C35 C40 122.7(3) . . ?
C34 C35 C40 129.8(3) . . ?
C33 C36 C38 111.6(2) . . ?
C33 C36 C39 108.7(3) . . ?
C38 C36 C39 108.6(3) . . ?
C33 C36 C37 109.0(3) . . ?
C38 C36 C37 110.2(3) . . ?
C39 C36 C37 108.7(3) . . ?
N11 C41 C42 110.7(3) . . ?
N11 C41 C44 119.9(3) . . ?
C42 C41 C44 129.3(3) . . ?
C43 C42 C41 106.3(3) . . ?
N12 C43 C42 107.4(3) . . ?
N12 C43 C48 123.6(3) . . ?
C42 C43 C48 129.1(3) . . ?
C45 C44 C47 108.1(3) . . ?
C45 C44 C41 110.3(3) . . ?
C47 C44 C41 108.4(3) . . ?
C45 C44 C46 107.4(3) . . ?
C47 C44 C46 112.7(4) . . ?
C41 C44 C46 110.0(3) . . ?
C50 C49 Cr1 69.70(15) . . ?
C50 C49 Cr2 68.68(14) . . ?
Cr1 C49 Cr2 138.38(14) . . ?
C49 C50 Cr2 71.33(15) . . ?
C49 C50 Cr1 70.32(15) . . ?
Cr2 C50 Cr1 141.65(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C3 0.3(3) . . . . ?
Cr1 N1 N2 C3 -179.18(17) . . . . ?
C1 N1 N2 B1 -179.3(2) . . . . ?
Cr1 N1 N2 B1 1.2(3) . . . . ?
N4 B1 N2 C3 -118.7(3) . . . . ?
N6 B1 N2 C3 123.9(3) . . . . ?
N4 B1 N2 N1 60.8(3) . . . . ?
N6 B1 N2 N1 -56.7(3) . . . . ?
C9 N3 N4 C11 -0.3(3) . . . . ?
Cr1 N3 N4 C11 175.01(17) . . . . ?
C9 N3 N4 B1 -179.7(2) . . . . ?
Cr1 N3 N4 B1 -4.4(3) . . . . ?
N2 B1 N4 C11 121.7(3) . . . . ?
N6 B1 N4 C11 -120.5(3) . . . . ?
N2 B1 N4 N3 -59.0(3) . . . . ?
N6 B1 N4 N3 58.8(3) . . . . ?
C17 N5 N6 C19 1.4(3) . . . . ?
C17 N5 N6 B1 162.4(2) . . . . ?
N2 B1 N6 C19 -49.4(4) . . . . ?
N4 B1 N6 C19 -168.1(3) . . . . ?
N2 B1 N6 N5 153.9(2) . . . . ?
N4 B1 N6 N5 35.2(3) . . . . ?
C25 N7 N8 C27 -1.1(3) . . . . ?
Cr2 N7 N8 C27 174.34(19) . . . . ?
C25 N7 N8 B2 -178.8(2) . . . . ?
Cr2 N7 N8 B2 -3.4(3) . . . . ?
N10 B2 N8 C27 122.2(3) . . . . ?
N12 B2 N8 C27 -120.5(3) . . . . ?
N10 B2 N8 N7 -60.6(3) . . . . ?
N12 B2 N8 N7 56.7(3) . . . . ?
C33 N9 N10 C35 0.1(3) . . . . ?
Cr2 N9 N10 C35 179.1(2) . . . . ?
C33 N9 N10 B2 -178.7(2) . . . . ?
Cr2 N9 N10 B2 0.3(3) . . . . ?
N8 B2 N10 C35 -115.9(3) . . . . ?
N12 B2 N10 C35 127.3(3) . . . . ?
N8 B2 N10 N9 62.6(3) . . . . ?
N12 B2 N10 N9 -54.2(3) . . . . ?
C41 N11 N12 C43 1.7(3) . . . . ?
C41 N11 N12 B2 163.6(2) . . . . ?
N8 B2 N12 C43 -168.4(3) . . . . ?
N10 B2 N12 C43 -50.7(4) . . . . ?
N8 B2 N12 N11 34.1(3) . . . . ?
N10 B2 N12 N11 151.8(2) . . . . ?
N2 N1 C1 C2 -0.2(3) . . . . ?
Cr1 N1 C1 C2 179.0(2) . . . . ?
N2 N1 C1 C4 -179.1(2) . . . . ?
Cr1 N1 C1 C4 0.1(4) . . . . ?
N1 C1 C2 C3 0.1(3) . . . . ?
C4 C1 C2 C3 178.9(3) . . . . ?
N1 N2 C3 C2 -0.2(3) . . . . ?
B1 N2 C3 C2 179.3(3) . . . . ?
N1 N2 C3 C8 179.2(2) . . . . ?
B1 N2 C3 C8 -1.3(4) . . . . ?
C1 C2 C3 N2 0.1(3) . . . . ?
C1 C2 C3 C8 -179.3(3) . . . . ?
N1 C1 C4 C5 -39.2(3) . . . . ?
C2 C1 C4 C5 142.2(3) . . . . ?
N1 C1 C4 C7 -158.8(3) . . . . ?
C2 C1 C4 C7 22.6(4) . . . . ?
N1 C1 C4 C6 82.3(3) . . . . ?
C2 C1 C4 C6 -96.4(3) . . . . ?
N4 N3 C9 C10 -0.1(3) . . . . ?
Cr1 N3 C9 C10 -173.3(2) . . . . ?
N4 N3 C9 C12 179.6(2) . . . . ?
Cr1 N3 C9 C12 6.5(4) . . . . ?
N3 C9 C10 C11 0.5(3) . . . . ?
C12 C9 C10 C11 -179.3(3) . . . . ?
N3 N4 C11 C10 0.5(3) . . . . ?
B1 N4 C11 C10 179.9(3) . . . . ?
N3 N4 C11 C16 -180.0(3) . . . . ?
B1 N4 C11 C16 -0.7(5) . . . . ?
C9 C10 C11 N4 -0.6(3) . . . . ?
C9 C10 C11 C16 180.0(3) . . . . ?
N3 C9 C12 C15 167.6(3) . . . . ?
C10 C9 C12 C15 -12.6(4) . . . . ?
N3 C9 C12 C14 47.8(4) . . . . ?
C10 C9 C12 C14 -132.5(3) . . . . ?
N3 C9 C12 C13 -73.2(3) . . . . ?
C10 C9 C12 C13 106.5(3) . . . . ?
N6 N5 C17 C18 -0.7(4) . . . . ?
N6 N5 C17 C20 -179.3(3) . . . . ?
N5 C17 C18 C19 -0.2(4) . . . . ?
C20 C17 C18 C19 178.1(4) . . . . ?
N5 N6 C19 C18 -1.6(3) . . . . ?
B1 N6 C19 C18 -159.6(3) . . . . ?
N5 N6 C19 C24 177.8(3) . . . . ?
B1 N6 C19 C24 19.9(5) . . . . ?
C17 C18 C19 N6 1.1(3) . . . . ?
C17 C18 C19 C24 -178.3(3) . . . . ?
N5 C17 C20 C22 -161.0(5) . . . . ?
C18 C17 C20 C22 20.8(7) . . . . ?
N5 C17 C20 C23 54.0(6) . . . . ?
C18 C17 C20 C23 -124.2(5) . . . . ?
N5 C17 C20 C21 -50.1(5) . . . . ?
C18 C17 C20 C21 131.7(5) . . . . ?
N8 N7 C25 C26 0.9(3) . . . . ?
Cr2 N7 C25 C26 -172.3(2) . . . . ?
N8 N7 C25 C28 -179.6(3) . . . . ?
Cr2 N7 C25 C28 7.1(5) . . . . ?
N7 C25 C26 C27 -0.4(4) . . . . ?
C28 C25 C26 C27 -179.9(3) . . . . ?
N7 N8 C27 C26 0.8(3) . . . . ?
B2 N8 C27 C26 178.3(3) . . . . ?
N7 N8 C27 C32 179.7(3) . . . . ?
B2 N8 C27 C32 -2.9(5) . . . . ?
C25 C26 C27 N8 -0.2(4) . . . . ?
C25 C26 C27 C32 -179.0(4) . . . . ?
N7 C25 C28 C31 48.5(4) . . . . ?
C26 C25 C28 C31 -132.1(4) . . . . ?
N7 C25 C28 C30 -72.5(4) . . . . ?
C26 C25 C28 C30 106.9(4) . . . . ?
N7 C25 C28 C29 167.8(4) . . . . ?
C26 C25 C28 C29 -12.8(6) . . . . ?
N10 N9 C33 C34 0.0(3) . . . . ?
Cr2 N9 C33 C34 -178.5(2) . . . . ?
N10 N9 C33 C36 -178.5(3) . . . . ?
Cr2 N9 C33 C36 3.0(5) . . . . ?
N9 C33 C34 C35 -0.2(4) . . . . ?
C36 C33 C34 C35 178.2(3) . . . . ?
N9 N10 C35 C34 -0.2(4) . . . . ?
B2 N10 C35 C34 178.4(3) . . . . ?
N9 N10 C35 C40 -179.4(3) . . . . ?
B2 N10 C35 C40 -0.8(6) . . . . ?
C33 C34 C35 N10 0.2(4) . . . . ?
C33 C34 C35 C40 179.4(4) . . . . ?
N9 C33 C36 C38 -40.2(4) . . . . ?
C34 C33 C36 C38 141.6(3) . . . . ?
N9 C33 C36 C39 -160.0(3) . . . . ?
C34 C33 C36 C39 21.8(4) . . . . ?
N9 C33 C36 C37 81.7(3) . . . . ?
C34 C33 C36 C37 -96.4(4) . . . . ?
N12 N11 C41 C42 -1.2(3) . . . . ?
N12 N11 C41 C44 -178.9(3) . . . . ?
N11 C41 C42 C43 0.3(4) . . . . ?
C44 C41 C42 C43 177.8(3) . . . . ?
N11 N12 C43 C42 -1.5(3) . . . . ?
B2 N12 C43 C42 -160.3(3) . . . . ?
N11 N12 C43 C48 178.9(3) . . . . ?
B2 N12 C43 C48 20.1(5) . . . . ?
C41 C42 C43 N12 0.7(3) . . . . ?
C41 C42 C43 C48 -179.7(3) . . . . ?
N11 C41 C44 C45 -152.8(3) . . . . ?
C42 C41 C44 C45 30.0(5) . . . . ?
N11 C41 C44 C47 89.1(4) . . . . ?
C42 C41 C44 C47 -88.2(5) . . . . ?
N11 C41 C44 C46 -34.5(5) . . . . ?
C42 C41 C44 C46 148.3(4) . . . . ?
Cr1 C49 C50 Cr2 -179.87(12) . . . . ?
Cr2 C49 C50 Cr1 179.87(12) . . . . ?

_refine_diff_density_max         1.341
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_kla0109
_database_code_depnum_ccdc_archive 'CCDC 1058341'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H46 B Cr N6'
_chemical_formula_weight         529.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.852(5)
_cell_length_b                   19.085(9)
_cell_length_c                   15.557(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.209(8)
_cell_angle_gamma                90
_cell_volume                     2925(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    980
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      19.04

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             1140
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    0.418
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9388
_exptl_absorpt_correction_T_max  0.9563
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 836.6
_diffrn_reflns_number            39529
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.689
_diffrn_reflns_theta_max         28.400
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7310
_reflns_number_gt                4601
_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. 
;

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0626P)²+3.9701P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7310
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.1878
_refine_ls_wR_factor_gt          0.1652
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cr Cr 0.21291(6) 0.18057(3) 0.44246(4) 0.02415(16) Uani 1 1 d . . . . .
B1 B 0.1335(4) 0.3386(2) 0.4435(3) 0.0266(9) Uani 1 1 d . . . . .
H1B H 0.107(4) 0.395(2) 0.443(2) 0.032 Uiso 1 1 d . U . . .
N1 N 0.0817(3) 0.23406(15) 0.34801(18) 0.0253(6) Uani 1 1 d . . . . .
N2 N 0.0696(3) 0.30487(14) 0.36362(18) 0.0254(6) Uani 1 1 d . . . . .
N3 N 0.3488(3) 0.26558(15) 0.44378(19) 0.0262(6) Uani 1 1 d . . . . .
N4 N 0.2889(3) 0.33093(15) 0.44191(18) 0.0252(6) Uani 1 1 d . . . . .
N5 N 0.0837(3) 0.23297(15) 0.53797(18) 0.0257(6) Uani 1 1 d . . . . .
N6 N 0.0752(3) 0.30400(15) 0.52526(19) 0.0271(7) Uani 1 1 d . . . . .
C1 C 0.0053(3) 0.22106(18) 0.2782(2) 0.0264(7) Uani 1 1 d . . . . .
C2 C -0.0535(4) 0.2832(2) 0.2493(2) 0.0312(8) Uani 1 1 d . . . . .
H2A H -0.1119 0.2887 0.2010 0.037 Uiso 1 1 calc R U . . .
C3 C -0.0107(4) 0.33479(19) 0.3041(2) 0.0298(8) Uani 1 1 d . . . . .
C4 C -0.0095(4) 0.1496(2) 0.2371(2) 0.0319(8) Uani 1 1 d . . . . .
C5 C 0.1229(4) 0.1321(2) 0.1910(3) 0.0431(10) Uani 1 1 d . . . . .
H5A H 0.1983 0.1335 0.2322 0.065 Uiso 1 1 calc R U . . .
H5B H 0.1388 0.1666 0.1454 0.065 Uiso 1 1 calc R U . . .
H5C H 0.1166 0.0852 0.1658 0.065 Uiso 1 1 calc R U . . .
C6 C -0.0425(4) 0.0937(2) 0.3041(3) 0.0376(9) Uani 1 1 d . . . . .
H6A H 0.0303 0.0919 0.3471 0.056 Uiso 1 1 calc R U . . .
H6B H -0.0507 0.0480 0.2758 0.056 Uiso 1 1 calc R U . . .
H6C H -0.1284 0.1054 0.3323 0.056 Uiso 1 1 calc R U . . .
C7 C -0.1260(4) 0.1508(2) 0.1712(3) 0.0435(10) Uani 1 1 d . . . . .
H7A H -0.1031 0.1828 0.1242 0.065 Uiso 1 1 calc R U . . .
H7B H -0.2094 0.1668 0.1993 0.065 Uiso 1 1 calc R U . . .
H7C H -0.1399 0.1035 0.1482 0.065 Uiso 1 1 calc R U . . .
C8 C -0.0446(5) 0.4113(2) 0.3035(3) 0.0435(10) Uani 1 1 d . . . . .
H8A H 0.0394 0.4388 0.3052 0.065 Uiso 1 1 calc R U . . .
H8B H -0.0999 0.4226 0.3539 0.065 Uiso 1 1 calc R U . . .
H8C H -0.0955 0.4226 0.2511 0.065 Uiso 1 1 calc R U . . .
C9 C 0.4856(3) 0.2776(2) 0.4435(2) 0.0282(8) Uani 1 1 d . . . . .
C10 C 0.5077(4) 0.3490(2) 0.4414(2) 0.0334(8) Uani 1 1 d . . . . .
H10A H 0.5935 0.3717 0.4408 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3830(4) 0.3813(2) 0.4403(2) 0.0315(8) Uani 1 1 d . . . . .
C12 C 0.5907(4) 0.2196(2) 0.4455(2) 0.0327(8) Uani 1 1 d . . . . .
C13 C 0.5722(4) 0.1761(2) 0.5276(3) 0.0383(9) Uani 1 1 d . . . . .
H13A H 0.4799 0.1569 0.5290 0.057 Uiso 1 1 calc R U . . .
H13B H 0.5867 0.2060 0.5780 0.057 Uiso 1 1 calc R U . . .
H13C H 0.6380 0.1376 0.5283 0.057 Uiso 1 1 calc R U . . .
C14 C 0.5789(4) 0.1747(2) 0.3650(3) 0.0412(10) Uani 1 1 d . . . . .
H14A H 0.6058 0.2023 0.3147 0.062 Uiso 1 1 calc R U . . .
H14B H 0.4849 0.1590 0.3579 0.062 Uiso 1 1 calc R U . . .
H14C H 0.6387 0.1338 0.3704 0.062 Uiso 1 1 calc R U . . .
C15 C 0.7326(4) 0.2528(2) 0.4472(3) 0.0420(10) Uani 1 1 d . . . . .
H15A H 0.7465 0.2799 0.3945 0.063 Uiso 1 1 calc R U . . .
H15B H 0.8014 0.2158 0.4511 0.063 Uiso 1 1 calc R U . . .
H15C H 0.7405 0.2838 0.4972 0.063 Uiso 1 1 calc R U . . .
C16 C 0.3495(5) 0.4576(2) 0.4368(3) 0.0467(11) Uani 1 1 d . . . . .
H16A H 0.2851 0.4662 0.3898 0.070 Uiso 1 1 calc R U . . .
H16B H 0.4326 0.4846 0.4269 0.070 Uiso 1 1 calc R U . . .
H16C H 0.3088 0.4720 0.4914 0.070 Uiso 1 1 calc R U . . .
C17 C 0.0095(3) 0.21996(19) 0.6085(2) 0.0273(8) Uani 1 1 d . . . . .
C18 C -0.0434(4) 0.2821(2) 0.6408(2) 0.0329(8) Uani 1 1 d . . . . .
H18A H -0.0985 0.2874 0.6903 0.040 Uiso 1 1 calc R U . . .
C19 C -0.0001(4) 0.3340(2) 0.5870(2) 0.0330(9) Uani 1 1 d . . . . .
C20 C -0.0105(4) 0.1473(2) 0.6464(2) 0.0308(8) Uani 1 1 d . . . . .
C21 C -0.0431(4) 0.0934(2) 0.5761(2) 0.0335(9) Uani 1 1 d . . . . .
H21A H -0.1250 0.1079 0.5449 0.050 Uiso 1 1 calc R U . . .
H21B H -0.0584 0.0475 0.6025 0.050 Uiso 1 1 calc R U . . .
H21C H 0.0332 0.0904 0.5360 0.050 Uiso 1 1 calc R U . . .
C22 C 0.1198(4) 0.1271(2) 0.6944(3) 0.0408(10) Uani 1 1 d . . . . .
H22A H 0.1323 0.1582 0.7439 0.061 Uiso 1 1 calc R U . . .
H22B H 0.1975 0.1316 0.6557 0.061 Uiso 1 1 calc R U . . .
H22C H 0.1127 0.0785 0.7143 0.061 Uiso 1 1 calc R U . . .
C23 C -0.1271(4) 0.1488(2) 0.7113(3) 0.0426(10) Uani 1 1 d . . . . .
H23A H -0.1060 0.1824 0.7571 0.064 Uiso 1 1 calc R U . . .
H23B H -0.1389 0.1020 0.7362 0.064 Uiso 1 1 calc R U . . .
H23C H -0.2111 0.1629 0.6821 0.064 Uiso 1 1 calc R U . . .
C24 C -0.0287(5) 0.4110(2) 0.5914(3) 0.0516(12) Uani 1 1 d . . . . .
H24A H 0.0572 0.4369 0.5911 0.077 Uiso 1 1 calc R U . . .
H24B H -0.0782 0.4215 0.6443 0.077 Uiso 1 1 calc R U . . .
H24C H -0.0836 0.4249 0.5416 0.077 Uiso 1 1 calc R U . . .
C25 C 0.3239(5) 0.0361(2) 0.3363(3) 0.0455(11) Uani 1 1 d . . . . .
H25A H 0.3645 -0.0035 0.3672 0.068 Uiso 1 1 calc R U . . .
H25B H 0.3914 0.0567 0.2976 0.068 Uiso 1 1 calc R U . . .
H25C H 0.2458 0.0197 0.3027 0.068 Uiso 1 1 calc R U . . .
C26 C 0.2780(4) 0.09036(19) 0.3996(2) 0.0307(8) Uani 1 1 d . . . . .
C27 C 0.2742(4) 0.08903(19) 0.4837(2) 0.0310(8) Uani 1 1 d . . . . .
C28 C 0.3110(5) 0.0323(2) 0.5467(3) 0.0475(11) Uani 1 1 d . . . . .
H28A H 0.3603 -0.0050 0.5169 0.071 Uiso 1 1 calc R U . . .
H28B H 0.2280 0.0131 0.5721 0.071 Uiso 1 1 calc R U . . .
H28C H 0.3685 0.0520 0.5922 0.071 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
Cr C26 1.955(4) . ?
Cr C27 1.956(4) . ?
Cr N3 2.104(3) . ?
Cr N5 2.201(3) . ?
Cr N1 2.204(3) . ?
B1 N2 1.533(5) . ?
B1 N4 1.537(5) . ?
B1 N6 1.545(5) . ?
N1 C1 1.343(4) . ?
N1 N2 1.378(4) . ?
N2 C3 1.343(4) . ?
N3 C9 1.368(4) . ?
N3 N4 1.380(4) . ?
N4 C11 1.336(4) . ?
N5 C17 1.343(4) . ?
N5 N6 1.372(4) . ?
N6 C19 1.344(5) . ?
C1 C2 1.394(5) . ?
C1 C4 1.513(5) . ?
C2 C3 1.369(5) . ?
C3 C8 1.499(5) . ?
C4 C6 1.526(5) . ?
C4 C5 1.527(5) . ?
C4 C7 1.537(5) . ?
C9 C10 1.380(5) . ?
C9 C12 1.515(5) . ?
C10 C11 1.374(5) . ?
C11 C16 1.494(5) . ?
C12 C14 1.522(5) . ?
C12 C15 1.536(5) . ?
C12 C13 1.535(5) . ?
C17 C18 1.390(5) . ?
C17 C20 1.520(5) . ?
C18 C19 1.366(5) . ?
C19 C24 1.497(5) . ?
C20 C22 1.532(5) . ?
C20 C23 1.533(5) . ?
C20 C21 1.536(5) . ?
C25 C26 1.501(5) . ?
C26 C27 1.308(5) . ?
C27 C28 1.504(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C26 Cr C27 39.08(16) . . ?
C26 Cr N3 118.24(14) . . ?
C27 Cr N3 119.34(14) . . ?
C26 Cr N5 145.24(14) . . ?
C27 Cr N5 111.31(14) . . ?
N3 Cr N5 90.72(11) . . ?
C26 Cr N1 111.90(14) . . ?
C27 Cr N1 144.29(14) . . ?
N3 Cr N1 91.19(11) . . ?
N5 Cr N1 84.28(11) . . ?
N2 B1 N4 110.6(3) . . ?
N2 B1 N6 109.5(3) . . ?
N4 B1 N6 110.2(3) . . ?
C1 N1 N2 106.0(3) . . ?
C1 N1 Cr 141.2(2) . . ?
N2 N1 Cr 112.8(2) . . ?
C3 N2 N1 110.3(3) . . ?
C3 N2 B1 128.3(3) . . ?
N1 N2 B1 121.3(3) . . ?
C9 N3 N4 105.7(3) . . ?
C9 N3 Cr 139.2(2) . . ?
N4 N3 Cr 115.1(2) . . ?
C11 N4 N3 110.7(3) . . ?
C11 N4 B1 128.5(3) . . ?
N3 N4 B1 120.8(3) . . ?
C17 N5 N6 105.5(3) . . ?
C17 N5 Cr 141.7(2) . . ?
N6 N5 Cr 112.7(2) . . ?
C19 N6 N5 110.6(3) . . ?
C19 N6 B1 127.8(3) . . ?
N5 N6 B1 121.2(3) . . ?
N1 C1 C2 109.6(3) . . ?
N1 C1 C4 124.1(3) . . ?
C2 C1 C4 126.3(3) . . ?
C3 C2 C1 106.5(3) . . ?
N2 C3 C2 107.7(3) . . ?
N2 C3 C8 123.3(3) . . ?
C2 C3 C8 129.0(3) . . ?
C1 C4 C6 111.2(3) . . ?
C1 C4 C5 108.3(3) . . ?
C6 C4 C5 110.7(3) . . ?
C1 C4 C7 109.8(3) . . ?
C6 C4 C7 107.7(3) . . ?
C5 C4 C7 109.1(3) . . ?
N3 C9 C10 108.7(3) . . ?
N3 C9 C12 123.4(3) . . ?
C10 C9 C12 127.9(3) . . ?
C9 C10 C11 107.6(3) . . ?
N4 C11 C10 107.3(3) . . ?
N4 C11 C16 123.3(3) . . ?
C10 C11 C16 129.4(4) . . ?
C9 C12 C14 110.1(3) . . ?
C9 C12 C15 108.7(3) . . ?
C14 C12 C15 108.2(3) . . ?
C9 C12 C13 109.2(3) . . ?
C14 C12 C13 111.8(3) . . ?
C15 C12 C13 108.6(3) . . ?
N5 C17 C18 110.0(3) . . ?
N5 C17 C20 123.9(3) . . ?
C18 C17 C20 126.1(3) . . ?
C19 C18 C17 106.2(3) . . ?
N6 C19 C18 107.6(3) . . ?
N6 C19 C24 123.7(4) . . ?
C18 C19 C24 128.7(4) . . ?
C17 C20 C22 108.1(3) . . ?
C17 C20 C23 109.7(3) . . ?
C22 C20 C23 108.2(3) . . ?
C17 C20 C21 111.2(3) . . ?
C22 C20 C21 110.5(3) . . ?
C23 C20 C21 109.0(3) . . ?
C27 C26 C25 130.7(4) . . ?
C27 C26 Cr 70.5(2) . . ?
C25 C26 Cr 158.7(3) . . ?
C26 C27 C28 131.2(4) . . ?
C26 C27 Cr 70.4(2) . . ?
C28 C27 Cr 158.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C3 -0.9(4) . . . . ?
Cr N1 N2 C3 179.7(2) . . . . ?
C1 N1 N2 B1 174.7(3) . . . . ?
Cr N1 N2 B1 -4.7(4) . . . . ?
N4 B1 N2 C3 -122.5(4) . . . . ?
N6 B1 N2 C3 115.8(4) . . . . ?
N4 B1 N2 N1 62.8(4) . . . . ?
N6 B1 N2 N1 -59.0(4) . . . . ?
C9 N3 N4 C11 0.1(4) . . . . ?
Cr N3 N4 C11 -178.1(2) . . . . ?
C9 N3 N4 B1 -178.7(3) . . . . ?
Cr N3 N4 B1 3.0(4) . . . . ?
N2 B1 N4 C11 118.6(4) . . . . ?
N6 B1 N4 C11 -120.1(4) . . . . ?
N2 B1 N4 N3 -62.7(4) . . . . ?
N6 B1 N4 N3 58.6(4) . . . . ?
C17 N5 N6 C19 1.0(4) . . . . ?
Cr N5 N6 C19 -177.5(2) . . . . ?
C17 N5 N6 B1 -172.6(3) . . . . ?
Cr N5 N6 B1 8.9(4) . . . . ?
N2 B1 N6 C19 -116.1(4) . . . . ?
N4 B1 N6 C19 122.0(4) . . . . ?
N2 B1 N6 N5 56.3(4) . . . . ?
N4 B1 N6 N5 -65.6(4) . . . . ?
N2 N1 C1 C2 0.6(4) . . . . ?
Cr N1 C1 C2 179.7(3) . . . . ?
N2 N1 C1 C4 179.0(3) . . . . ?
Cr N1 C1 C4 -1.9(6) . . . . ?
N1 C1 C2 C3 -0.2(4) . . . . ?
C4 C1 C2 C3 -178.5(3) . . . . ?
N1 N2 C3 C2 0.8(4) . . . . ?
B1 N2 C3 C2 -174.4(3) . . . . ?
N1 N2 C3 C8 179.6(3) . . . . ?
B1 N2 C3 C8 4.4(6) . . . . ?
C1 C2 C3 N2 -0.4(4) . . . . ?
C1 C2 C3 C8 -179.1(4) . . . . ?
N1 C1 C4 C6 49.1(5) . . . . ?
C2 C1 C4 C6 -132.8(4) . . . . ?
N1 C1 C4 C5 -72.8(4) . . . . ?
C2 C1 C4 C5 105.4(4) . . . . ?
N1 C1 C4 C7 168.2(3) . . . . ?
C2 C1 C4 C7 -13.7(5) . . . . ?
N4 N3 C9 C10 0.0(4) . . . . ?
Cr N3 C9 C10 177.6(3) . . . . ?
N4 N3 C9 C12 179.7(3) . . . . ?
Cr N3 C9 C12 -2.7(6) . . . . ?
N3 C9 C10 C11 -0.1(4) . . . . ?
C12 C9 C10 C11 -179.8(3) . . . . ?
N3 N4 C11 C10 -0.2(4) . . . . ?
B1 N4 C11 C10 178.6(3) . . . . ?
N3 N4 C11 C16 179.1(3) . . . . ?
B1 N4 C11 C16 -2.2(6) . . . . ?
C9 C10 C11 N4 0.2(4) . . . . ?
C9 C10 C11 C16 -179.0(4) . . . . ?
N3 C9 C12 C14 63.3(4) . . . . ?
C10 C9 C12 C14 -117.0(4) . . . . ?
N3 C9 C12 C15 -178.3(3) . . . . ?
C10 C9 C12 C15 1.4(5) . . . . ?
N3 C9 C12 C13 -59.9(4) . . . . ?
C10 C9 C12 C13 119.8(4) . . . . ?
N6 N5 C17 C18 -0.9(4) . . . . ?
Cr N5 C17 C18 176.9(3) . . . . ?
N6 N5 C17 C20 179.7(3) . . . . ?
Cr N5 C17 C20 -2.5(6) . . . . ?
N5 C17 C18 C19 0.6(4) . . . . ?
C20 C17 C18 C19 179.9(3) . . . . ?
N5 N6 C19 C18 -0.7(4) . . . . ?
B1 N6 C19 C18 172.4(3) . . . . ?
N5 N6 C19 C24 180.0(4) . . . . ?
B1 N6 C19 C24 -7.0(6) . . . . ?
C17 C18 C19 N6 0.1(4) . . . . ?
C17 C18 C19 C24 179.4(4) . . . . ?
N5 C17 C20 C22 76.4(4) . . . . ?
C18 C17 C20 C22 -102.9(4) . . . . ?
N5 C17 C20 C23 -165.8(3) . . . . ?
C18 C17 C20 C23 14.9(5) . . . . ?
N5 C17 C20 C21 -45.1(5) . . . . ?
C18 C17 C20 C21 135.6(4) . . . . ?
C25 C26 C27 C28 -1.8(7) . . . . ?
Cr C26 C27 C28 -179.6(5) . . . . ?
C25 C26 C27 Cr 177.8(5) . . . . ?

_refine_diff_density_max         1.051
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_kla0257
_database_code_depnum_ccdc_archive 'CCDC 1058342'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H63 B Cr N6 O'
_chemical_formula_weight         814.86

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'
B B 0.0013 0.0007 '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'

_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'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.0663(10)
_cell_length_b                   18.0587(16)
_cell_length_c                   23.050(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.870(2)
_cell_angle_gamma                90
_cell_volume                     4573.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4451
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      20.21

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    0.292
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9292
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_process_details   'APEX2 (Bruker, 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            59303
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.780
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10495
_reflns_number_gt                6713
_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0718P)²+1.8269P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10495
_refine_ls_number_parameters     526
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.1885
_refine_ls_wR_factor_gt          0.1703
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_restrained_S_all      1.268
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.04135(4) 0.73078(2) 0.17726(2) 0.02555(14) Uani 1 1 d . . . . .
B1 B -0.0382(3) 0.89195(19) 0.19721(16) 0.0303(8) Uani 1 1 d . . . . .
H1 H -0.0663 0.9436 0.2038 0.036 Uiso 1 1 calc R U . . .
N1 N 0.0618(2) 0.82426(13) 0.11794(11) 0.0292(6) Uani 1 1 d . . . . .
N2 N 0.0178(2) 0.88924(13) 0.13916(11) 0.0298(6) Uani 1 1 d . . . . .
N3 N 0.1284(2) 0.80706(13) 0.24295(11) 0.0280(6) Uani 1 1 d . . . . .
N4 N 0.0605(2) 0.87056(13) 0.24718(11) 0.0274(5) Uani 1 1 d . . . . .
N5 N -0.1379(2) 0.76691(13) 0.17639(11) 0.0286(5) Uani 1 1 d . . . . .
N6 N -0.1477(2) 0.83917(13) 0.19448(11) 0.0285(6) Uani 1 1 d . . . . .
C1 C 0.1103(3) 0.84256(17) 0.06893(13) 0.0304(7) Uani 1 1 d . . . . .
C2 C 0.0973(3) 0.91851(18) 0.05907(15) 0.0379(8) Uani 1 1 d . . . . .
H2 H 0.1232 0.9457 0.0275 0.045 Uiso 1 1 calc R U . . .
C3 C 0.0395(3) 0.94632(17) 0.10394(15) 0.0362(8) Uani 1 1 d . . . . .
C4 C 0.1699(3) 0.78677(18) 0.03278(14) 0.0361(7) Uani 1 1 d . . . . .
C5 C 0.2119(4) 0.8250(2) -0.02056(18) 0.0593(11) Uani 1 1 d . . . . .
H5A H 0.1410 0.8446 -0.0454 0.089 Uiso 1 1 calc R U . . .
H5B H 0.2545 0.7892 -0.0428 0.089 Uiso 1 1 calc R U . . .
H5C H 0.2671 0.8658 -0.0076 0.089 Uiso 1 1 calc R U . . .
C6 C 0.2818(3) 0.7534(2) 0.07008(17) 0.0456(9) Uani 1 1 d . . . . .
H6A H 0.3372 0.7933 0.0848 0.068 Uiso 1 1 calc R U . . .
H6B H 0.3239 0.7195 0.0461 0.068 Uiso 1 1 calc R U . . .
H6C H 0.2552 0.7262 0.1031 0.068 Uiso 1 1 calc R U . . .
C7 C 0.0801(3) 0.72505(19) 0.01236(16) 0.0451(9) Uani 1 1 d . . . . .
H7A H 0.0571 0.6984 0.0464 0.068 Uiso 1 1 calc R U . . .
H7B H 0.1185 0.6906 -0.0127 0.068 Uiso 1 1 calc R U . . .
H7C H 0.0074 0.7466 -0.0097 0.068 Uiso 1 1 calc R U . . .
C8 C 0.0052(4) 1.02454(18) 0.11543(18) 0.0527(10) Uani 1 1 d . . . . .
H8A H -0.0809 1.0266 0.1215 0.079 Uiso 1 1 calc R U . . .
H8B H 0.0187 1.0555 0.0819 0.079 Uiso 1 1 calc R U . . .
H8C H 0.0552 1.0428 0.1505 0.079 Uiso 1 1 calc R U . . .
C9 C 0.2242(3) 0.81272(15) 0.28490(13) 0.0271(6) Uani 1 1 d . . . . .
C10 C 0.2155(3) 0.87800(17) 0.31626(14) 0.0327(7) Uani 1 1 d . . . . .
H10 H 0.2701 0.8947 0.3485 0.039 Uiso 1 1 calc R U . . .
C11 C 0.1123(3) 0.91342(16) 0.29138(13) 0.0303(7) Uani 1 1 d . . . . .
C12 C 0.3298(3) 0.75850(17) 0.29544(14) 0.0342(7) Uani 1 1 d . . . . .
C13 C 0.3098(5) 0.7090(3) 0.3475(2) 0.0738(14) Uani 1 1 d . . . . .
H13A H 0.2982 0.7400 0.3812 0.111 Uiso 1 1 calc R U . . .
H13B H 0.3811 0.6771 0.3571 0.111 Uiso 1 1 calc R U . . .
H13C H 0.2375 0.6782 0.3373 0.111 Uiso 1 1 calc R U . . .
C14 C 0.4466(3) 0.8026(2) 0.3100(2) 0.0681(14) Uani 1 1 d . . . . .
H14A H 0.4538 0.8391 0.2791 0.102 Uiso 1 1 calc R U . . .
H14B H 0.5165 0.7689 0.3128 0.102 Uiso 1 1 calc R U . . .
H14C H 0.4448 0.8281 0.3473 0.102 Uiso 1 1 calc R U . . .
C15 C 0.3458(3) 0.7104(2) 0.24325(17) 0.0490(10) Uani 1 1 d . . . . .
H15A H 0.2750 0.6778 0.2349 0.074 Uiso 1 1 calc R U . . .
H15B H 0.4195 0.6803 0.2518 0.074 Uiso 1 1 calc R U . . .
H15C H 0.3533 0.7418 0.2092 0.074 Uiso 1 1 calc R U . . .
C16 C 0.0594(3) 0.98531(18) 0.30728(16) 0.0423(8) Uani 1 1 d . . . . .
H16A H 0.0638 1.0210 0.2756 0.063 Uiso 1 1 calc R U . . .
H16B H 0.1053 1.0043 0.3432 0.063 Uiso 1 1 calc R U . . .
H16C H -0.0259 0.9780 0.3135 0.063 Uiso 1 1 calc R U . . .
C17 C -0.2524(3) 0.73926(16) 0.16855(13) 0.0287(6) Uani 1 1 d . . . . .
C18 C -0.3324(3) 0.79369(18) 0.18293(15) 0.0374(8) Uani 1 1 d . . . . .
H18 H -0.4182 0.7888 0.1819 0.045 Uiso 1 1 calc R U . . .
C19 C -0.2648(3) 0.85596(17) 0.19895(15) 0.0343(7) Uani 1 1 d . . . . .
C20 C -0.2861(3) 0.66261(17) 0.14481(14) 0.0323(7) Uani 1 1 d . . . . .
C21 C -0.4241(3) 0.6583(2) 0.12723(17) 0.0456(9) Uani 1 1 d . . . . .
H21A H -0.4662 0.6657 0.1618 0.068 Uiso 1 1 calc R U . . .
H21B H -0.4452 0.6096 0.1102 0.068 Uiso 1 1 calc R U . . .
H21C H -0.4489 0.6970 0.0984 0.068 Uiso 1 1 calc R U . . .
C22 C -0.2237(3) 0.64700(18) 0.09020(14) 0.0366(8) Uani 1 1 d . . . . .
H22A H -0.2509 0.6834 0.0598 0.055 Uiso 1 1 calc R U . . .
H22B H -0.2451 0.5971 0.0758 0.055 Uiso 1 1 calc R U . . .
H22C H -0.1353 0.6506 0.1000 0.055 Uiso 1 1 calc R U . . .
C23 C -0.2518(3) 0.60406(18) 0.19175(15) 0.0412(8) Uani 1 1 d . . . . .
H23A H -0.1634 0.6043 0.2026 0.062 Uiso 1 1 calc R U . . .
H23B H -0.2775 0.5551 0.1765 0.062 Uiso 1 1 calc R U . . .
H23C H -0.2923 0.6152 0.2263 0.062 Uiso 1 1 calc R U . . .
C24 C -0.3053(3) 0.93027(19) 0.21851(18) 0.0474(9) Uani 1 1 d . . . . .
H24A H -0.2631 0.9416 0.2573 0.071 Uiso 1 1 calc R U . . .
H24B H -0.3934 0.9295 0.2203 0.071 Uiso 1 1 calc R U . . .
H24C H -0.2860 0.9683 0.1907 0.071 Uiso 1 1 calc R U . . .
C25 C 0.0635(3) 0.63312(15) 0.21215(13) 0.0266(6) Uani 1 1 d . . . . .
C26 C 0.0745(3) 0.62650(15) 0.15592(13) 0.0272(6) Uani 1 1 d . . . . .
C27 C 0.0742(3) 0.58354(17) 0.26292(13) 0.0301(7) Uani 1 1 d . . . . .
C28 C 0.1456(3) 0.51938(18) 0.26410(16) 0.0404(8) Uani 1 1 d . . . . .
H28 H 0.1826 0.5062 0.2305 0.048 Uiso 1 1 calc R U . . .
C29 C 0.1633(4) 0.4745(2) 0.31336(17) 0.0509(10) Uani 1 1 d . . . . .
H29 H 0.2141 0.4321 0.3138 0.061 Uiso 1 1 calc R U . . .
C30 C 0.1069(4) 0.4920(2) 0.36148(18) 0.0585(11) Uani 1 1 d . . . . .
H30 H 0.1177 0.4614 0.3952 0.070 Uiso 1 1 calc R U . . .
C31 C 0.0342(4) 0.5544(2) 0.36078(17) 0.0563(11) Uani 1 1 d . . . . .
H31 H -0.0049 0.5662 0.3941 0.068 Uiso 1 1 calc R U . . .
C32 C 0.0176(3) 0.6000(2) 0.31217(15) 0.0431(8) Uani 1 1 d . . . . .
H32 H -0.0326 0.6427 0.3124 0.052 Uiso 1 1 calc R U . . .
C33 C 0.0877(3) 0.56325(15) 0.11737(13) 0.0282(7) Uani 1 1 d . . . . .
C34 C 0.1833(3) 0.55676(17) 0.08328(14) 0.0362(7) Uani 1 1 d . . . . .
H34 H 0.2429 0.5948 0.0844 0.043 Uiso 1 1 calc R U . . .
C35 C 0.1923(3) 0.49557(19) 0.04775(15) 0.0437(9) Uani 1 1 d . . . . .
H35 H 0.2599 0.4913 0.0261 0.052 Uiso 1 1 calc R U . . .
C36 C 0.1059(3) 0.44134(18) 0.04337(14) 0.0412(8) Uani 1 1 d . . . . .
H36 H 0.1116 0.4005 0.0179 0.049 Uiso 1 1 calc R U . . .
C37 C 0.0101(3) 0.44651(18) 0.07630(15) 0.0404(8) Uani 1 1 d . . . . .
H37 H -0.0506 0.4091 0.0734 0.048 Uiso 1 1 calc R U . . .
C38 C 0.0017(3) 0.50580(17) 0.11361(14) 0.0337(7) Uani 1 1 d . . . . .
H38 H -0.0632 0.5077 0.1370 0.040 Uiso 1 1 calc R U . . .
C39 C 0.5181(4) 0.4743(3) 0.0164(2) 0.0654(12) Uani 1 1 d . . . . .
C40 C 0.5591(4) 0.4161(2) 0.05698(19) 0.0589(11) Uani 1 1 d . . . . .
C41 C 0.6742(4) 0.4164(3) 0.0847(2) 0.0680(12) Uani 1 1 d . . . . .
H41 H 0.7289 0.4542 0.0758 0.082 Uiso 1 1 calc R U . . .
C42 C 0.7136(5) 0.3634(3) 0.1255(2) 0.0761(14) Uani 1 1 d . . . . .
H42 H 0.7947 0.3652 0.1444 0.091 Uiso 1 1 calc R U . . .
C43 C 0.6389(5) 0.3091(3) 0.1390(2) 0.0755(14) Uani 1 1 d . . . . .
H43 H 0.6660 0.2734 0.1679 0.091 Uiso 1 1 calc R U . . .
C44 C 0.5223(5) 0.3058(3) 0.1102(2) 0.0826(15) Uani 1 1 d . . . . .
H44 H 0.4692 0.2667 0.1180 0.099 Uiso 1 1 calc R U . . .
C45 C 0.4830(5) 0.3606(3) 0.0694(2) 0.0730(13) Uani 1 1 d . . . . .
H45 H 0.4022 0.3590 0.0501 0.088 Uiso 1 1 calc R U . . .
O1 O 0.9252(5) 0.4135(4) 0.4700(2) 0.184(3) Uani 1 1 d G U . . .
C46 C 0.9214(5) 0.3364(3) 0.4861(3) 0.149(3) Uani 1 1 d G U . . .
H46A H 0.9922 0.3238 0.5148 0.179 Uiso 1 1 calc R U . . .
H46B H 0.9229 0.3045 0.4513 0.179 Uiso 1 1 calc R U . . .
C47 C 0.8023(6) 0.3254(3) 0.5130(3) 0.160(3) Uani 1 1 d G U . . .
H47A H 0.8130 0.3362 0.5554 0.192 Uiso 1 1 calc R U . . .
H47B H 0.7706 0.2744 0.5065 0.192 Uiso 1 1 calc R U . . .
C48 C 0.7187(4) 0.3825(4) 0.4788(3) 0.200(4) Uani 1 1 d G U . . .
H48A H 0.6845 0.3632 0.4401 0.240 Uiso 1 1 calc R U . . .
H48B H 0.6513 0.3976 0.5009 0.240 Uiso 1 1 calc R U . . .
C49 C 0.8074(7) 0.4467(3) 0.4729(3) 0.169(3) Uani 1 1 d G U . . .
H49A H 0.7817 0.4756 0.4371 0.203 Uiso 1 1 calc R U . . .
H49B H 0.8101 0.4801 0.5071 0.203 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 C25 1.942(3) . ?
Cr1 C26 1.991(3) . ?
Cr1 N5 2.086(2) . ?
Cr1 N3 2.184(2) . ?
Cr1 N1 2.201(3) . ?
B1 N6 1.537(4) . ?
B1 N4 1.539(4) . ?
B1 N2 1.541(4) . ?
B1 H1 1.0000 . ?
N1 C1 1.349(4) . ?
N1 N2 1.382(3) . ?
N2 C3 1.351(4) . ?
N3 C9 1.351(4) . ?
N3 N4 1.381(3) . ?
N4 C11 1.352(4) . ?
N5 C17 1.354(4) . ?
N5 N6 1.378(3) . ?
N6 C19 1.347(4) . ?
C1 C2 1.395(4) . ?
C1 C4 1.509(4) . ?
C2 C3 1.375(5) . ?
C2 H2 0.9500 . ?
C3 C8 1.494(5) . ?
C4 C7 1.529(5) . ?
C4 C5 1.530(5) . ?
C4 C6 1.543(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.392(4) . ?
C9 C12 1.522(4) . ?
C10 C11 1.373(4) . ?
C10 H10 0.9500 . ?
C11 C16 1.488(4) . ?
C12 C15 1.512(5) . ?
C12 C14 1.521(5) . ?
C12 C13 1.532(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.390(4) . ?
C17 C20 1.519(4) . ?
C18 C19 1.377(4) . ?
C18 H18 0.9500 . ?
C19 C24 1.501(4) . ?
C20 C22 1.533(4) . ?
C20 C23 1.528(4) . ?
C20 C21 1.534(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.322(4) . ?
C25 C27 1.467(4) . ?
C26 C33 1.465(4) . ?
C27 C28 1.400(4) . ?
C27 C32 1.393(5) . ?
C28 C29 1.390(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.373(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.396(4) . ?
C33 C38 1.403(4) . ?
C34 C35 1.386(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.365(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C39 1.235(9) 3_665 ?
C39 C40 1.442(6) . ?
C40 C41 1.355(6) . ?
C40 C45 1.363(6) . ?
C41 C42 1.377(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.343(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.398(7) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
O1 C46 1.4433 . ?
O1 C49 1.4433 . ?
C46 C47 1.5349 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.5387 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.5349 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 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
C25 Cr1 C26 39.24(12) . . ?
C25 Cr1 N5 111.16(11) . . ?
C26 Cr1 N5 119.78(11) . . ?
C25 Cr1 N3 105.21(11) . . ?
C26 Cr1 N3 133.53(11) . . ?
N5 Cr1 N3 98.58(9) . . ?
C25 Cr1 N1 159.51(11) . . ?
C26 Cr1 N1 122.42(11) . . ?
N5 Cr1 N1 85.54(9) . . ?
N3 Cr1 N1 82.96(9) . . ?
N6 B1 N4 111.1(3) . . ?
N6 B1 N2 110.0(2) . . ?
N4 B1 N2 108.6(2) . . ?
N6 B1 H1 109.0 . . ?
N4 B1 H1 109.0 . . ?
N2 B1 H1 109.0 . . ?
C1 N1 N2 106.3(2) . . ?
C1 N1 Cr1 142.1(2) . . ?
N2 N1 Cr1 111.38(18) . . ?
C3 N2 N1 109.9(3) . . ?
C3 N2 B1 128.0(3) . . ?
N1 N2 B1 122.0(2) . . ?
C9 N3 N4 105.9(2) . . ?
C9 N3 Cr1 141.94(19) . . ?
N4 N3 Cr1 111.97(17) . . ?
C11 N4 N3 110.1(2) . . ?
C11 N4 B1 128.3(2) . . ?
N3 N4 B1 119.9(2) . . ?
C17 N5 N6 106.4(2) . . ?
C17 N5 Cr1 139.4(2) . . ?
N6 N5 Cr1 113.74(17) . . ?
C19 N6 N5 110.3(2) . . ?
C19 N6 B1 128.2(3) . . ?
N5 N6 B1 120.6(2) . . ?
N1 C1 C2 109.5(3) . . ?
N1 C1 C4 122.9(3) . . ?
C2 C1 C4 127.6(3) . . ?
C3 C2 C1 106.6(3) . . ?
C3 C2 H2 126.7 . . ?
C1 C2 H2 126.7 . . ?
N2 C3 C2 107.8(3) . . ?
N2 C3 C8 123.2(3) . . ?
C2 C3 C8 129.0(3) . . ?
C1 C4 C7 110.2(3) . . ?
C1 C4 C5 109.7(3) . . ?
C7 C4 C5 109.3(3) . . ?
C1 C4 C6 109.1(3) . . ?
C7 C4 C6 109.6(3) . . ?
C5 C4 C6 108.9(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 109.8(3) . . ?
N3 C9 C12 126.0(3) . . ?
C10 C9 C12 124.2(3) . . ?
C11 C10 C9 106.5(3) . . ?
C11 C10 H10 126.8 . . ?
C9 C10 H10 126.8 . . ?
N4 C11 C10 107.7(3) . . ?
N4 C11 C16 122.8(3) . . ?
C10 C11 C16 129.5(3) . . ?
C15 C12 C9 113.8(3) . . ?
C15 C12 C14 107.4(3) . . ?
C9 C12 C14 108.3(3) . . ?
C15 C12 C13 109.2(3) . . ?
C9 C12 C13 108.7(3) . . ?
C14 C12 C13 109.4(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 C18 108.7(3) . . ?
N5 C17 C20 124.7(3) . . ?
C18 C17 C20 126.5(3) . . ?
C19 C18 C17 107.5(3) . . ?
C19 C18 H18 126.3 . . ?
C17 C18 H18 126.3 . . ?
N6 C19 C18 107.0(3) . . ?
N6 C19 C24 123.3(3) . . ?
C18 C19 C24 129.7(3) . . ?
C22 C20 C17 110.4(2) . . ?
C22 C20 C23 110.9(3) . . ?
C17 C20 C23 110.2(3) . . ?
C22 C20 C21 107.8(3) . . ?
C17 C20 C21 109.6(3) . . ?
C23 C20 C21 107.9(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 136.0(3) . . ?
C26 C25 Cr1 72.42(18) . . ?
C27 C25 Cr1 151.5(2) . . ?
C25 C26 C33 133.9(3) . . ?
C25 C26 Cr1 68.34(17) . . ?
C33 C26 Cr1 157.2(2) . . ?
C28 C27 C32 117.9(3) . . ?
C28 C27 C25 120.8(3) . . ?
C32 C27 C25 121.2(3) . . ?
C29 C28 C27 121.5(3) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C28 119.5(4) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 119.9(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C32 121.0(4) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C27 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
C34 C33 C38 117.2(3) . . ?
C34 C33 C26 123.0(3) . . ?
C38 C33 C26 119.9(3) . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 121.1(3) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 119.3(3) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C36 C37 C38 120.5(3) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C33 121.0(3) . . ?
C37 C38 H38 119.5 . . ?
C33 C38 H38 119.5 . . ?
C39 C39 C40 177.5(7) 3_665 . ?
C41 C40 C45 118.3(5) . . ?
C41 C40 C39 120.5(4) . . ?
C45 C40 C39 121.2(4) . . ?
C40 C41 C42 121.5(5) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C43 C42 C41 120.9(5) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 119.0(5) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C43 C44 C45 119.5(5) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C40 C45 C44 120.7(5) . . ?
C40 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C46 O1 C49 109.5 . . ?
O1 C46 C47 106.4 . . ?
O1 C46 H46A 110.4 . . ?
C47 C46 H46A 110.4 . . ?
O1 C46 H46B 110.4 . . ?
C47 C46 H46B 110.4 . . ?
H46A C46 H46B 108.6 . . ?
C46 C47 C48 101.5 . . ?
C46 C47 H47A 111.5 . . ?
C48 C47 H47A 111.5 . . ?
C46 C47 H47B 111.5 . . ?
C48 C47 H47B 111.5 . . ?
H47A C47 H47B 109.3 . . ?
C49 C48 C47 101.5 . . ?
C49 C48 H48A 111.5 . . ?
C47 C48 H48A 111.5 . . ?
C49 C48 H48B 111.5 . . ?
C47 C48 H48B 111.5 . . ?
H48A C48 H48B 109.3 . . ?
O1 C49 C48 106.4 . . ?
O1 C49 H49A 110.4 . . ?
C48 C49 H49A 110.4 . . ?
O1 C49 H49B 110.4 . . ?
C48 C49 H49B 110.4 . . ?
H49A C49 H49B 108.6 . . ?

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 N2 C3 -0.3(3) . . . . ?
Cr1 N1 N2 C3 175.68(19) . . . . ?
C1 N1 N2 B1 -176.3(3) . . . . ?
Cr1 N1 N2 B1 -0.4(3) . . . . ?
N6 B1 N2 C3 125.9(3) . . . . ?
N4 B1 N2 C3 -112.3(3) . . . . ?
N6 B1 N2 N1 -58.8(3) . . . . ?
N4 B1 N2 N1 62.9(3) . . . . ?
C9 N3 N4 C11 -1.1(3) . . . . ?
Cr1 N3 N4 C11 175.07(19) . . . . ?
C9 N3 N4 B1 165.3(3) . . . . ?
Cr1 N3 N4 B1 -18.5(3) . . . . ?
N6 B1 N4 C11 -125.4(3) . . . . ?
N2 B1 N4 C11 113.5(3) . . . . ?
N6 B1 N4 N3 70.9(3) . . . . ?
N2 B1 N4 N3 -50.2(3) . . . . ?
C17 N5 N6 C19 1.1(3) . . . . ?
Cr1 N5 N6 C19 -173.2(2) . . . . ?
C17 N5 N6 B1 -169.2(3) . . . . ?
Cr1 N5 N6 B1 16.5(3) . . . . ?
N4 B1 N6 C19 121.2(3) . . . . ?
N2 B1 N6 C19 -118.5(3) . . . . ?
N4 B1 N6 N5 -70.4(3) . . . . ?
N2 B1 N6 N5 49.9(3) . . . . ?
N2 N1 C1 C2 0.0(3) . . . . ?
Cr1 N1 C1 C2 -173.9(2) . . . . ?
N2 N1 C1 C4 179.2(3) . . . . ?
Cr1 N1 C1 C4 5.4(5) . . . . ?
N1 C1 C2 C3 0.3(4) . . . . ?
C4 C1 C2 C3 -178.9(3) . . . . ?
N1 N2 C3 C2 0.5(3) . . . . ?
B1 N2 C3 C2 176.2(3) . . . . ?
N1 N2 C3 C8 -178.8(3) . . . . ?
B1 N2 C3 C8 -3.0(5) . . . . ?
C1 C2 C3 N2 -0.4(4) . . . . ?
C1 C2 C3 C8 178.7(3) . . . . ?
N1 C1 C4 C7 58.0(4) . . . . ?
C2 C1 C4 C7 -123.0(4) . . . . ?
N1 C1 C4 C5 178.4(3) . . . . ?
C2 C1 C4 C5 -2.6(5) . . . . ?
N1 C1 C4 C6 -62.4(4) . . . . ?
C2 C1 C4 C6 116.6(4) . . . . ?
N4 N3 C9 C10 1.5(3) . . . . ?
Cr1 N3 C9 C10 -172.7(2) . . . . ?
N4 N3 C9 C12 -176.0(3) . . . . ?
Cr1 N3 C9 C12 9.8(5) . . . . ?
N3 C9 C10 C11 -1.4(4) . . . . ?
C12 C9 C10 C11 176.2(3) . . . . ?
N3 N4 C11 C10 0.3(3) . . . . ?
B1 N4 C11 C10 -164.7(3) . . . . ?
N3 N4 C11 C16 -179.3(3) . . . . ?
B1 N4 C11 C16 15.7(5) . . . . ?
C9 C10 C11 N4 0.6(3) . . . . ?
C9 C10 C11 C16 -179.8(3) . . . . ?
N3 C9 C12 C15 20.4(5) . . . . ?
C10 C9 C12 C15 -156.7(3) . . . . ?
N3 C9 C12 C14 139.7(3) . . . . ?
C10 C9 C12 C14 -37.4(4) . . . . ?
N3 C9 C12 C13 -101.5(4) . . . . ?
C10 C9 C12 C13 81.4(4) . . . . ?
N6 N5 C17 C18 -1.2(3) . . . . ?
Cr1 N5 C17 C18 170.8(3) . . . . ?
N6 N5 C17 C20 175.8(3) . . . . ?
Cr1 N5 C17 C20 -12.2(5) . . . . ?
N5 C17 C18 C19 0.9(4) . . . . ?
C20 C17 C18 C19 -176.0(3) . . . . ?
N5 N6 C19 C18 -0.6(4) . . . . ?
B1 N6 C19 C18 168.8(3) . . . . ?
N5 N6 C19 C24 179.1(3) . . . . ?
B1 N6 C19 C24 -11.5(5) . . . . ?
C17 C18 C19 N6 -0.2(4) . . . . ?
C17 C18 C19 C24 -179.9(3) . . . . ?
N5 C17 C20 C22 -46.8(4) . . . . ?
C18 C17 C20 C22 129.7(3) . . . . ?
N5 C17 C20 C23 76.0(4) . . . . ?
C18 C17 C20 C23 -107.5(4) . . . . ?
N5 C17 C20 C21 -165.3(3) . . . . ?
C18 C17 C20 C21 11.2(5) . . . . ?
C27 C25 C26 C33 9.4(6) . . . . ?
Cr1 C25 C26 C33 -173.6(4) . . . . ?
C27 C25 C26 Cr1 -177.1(4) . . . . ?
C26 C25 C27 C28 24.8(5) . . . . ?
Cr1 C25 C27 C28 -149.3(4) . . . . ?
C26 C25 C27 C32 -157.5(4) . . . . ?
Cr1 C25 C27 C32 28.4(6) . . . . ?
C32 C27 C28 C29 -2.2(5) . . . . ?
C25 C27 C28 C29 175.6(3) . . . . ?
C27 C28 C29 C30 2.0(6) . . . . ?
C28 C29 C30 C31 -0.7(6) . . . . ?
C29 C30 C31 C32 -0.2(6) . . . . ?
C30 C31 C32 C27 0.0(6) . . . . ?
C28 C27 C32 C31 1.2(5) . . . . ?
C25 C27 C32 C31 -176.6(3) . . . . ?
C25 C26 C33 C34 -125.1(4) . . . . ?
Cr1 C26 C33 C34 70.5(7) . . . . ?
C25 C26 C33 C38 55.0(5) . . . . ?
Cr1 C26 C33 C38 -109.4(6) . . . . ?
C38 C33 C34 C35 -0.5(5) . . . . ?
C26 C33 C34 C35 179.6(3) . . . . ?
C33 C34 C35 C36 2.5(5) . . . . ?
C34 C35 C36 C37 -2.1(5) . . . . ?
C35 C36 C37 C38 -0.3(5) . . . . ?
C36 C37 C38 C33 2.2(5) . . . . ?
C34 C33 C38 C37 -1.8(4) . . . . ?
C26 C33 C38 C37 178.1(3) . . . . ?
C45 C40 C41 C42 -1.5(7) . . . . ?
C39 C40 C41 C42 177.1(5) . . . . ?
C40 C41 C42 C43 0.3(8) . . . . ?
C41 C42 C43 C44 1.7(8) . . . . ?
C42 C43 C44 C45 -2.5(8) . . . . ?
C41 C40 C45 C44 0.7(7) . . . . ?
C39 C40 C45 C44 -177.8(5) . . . . ?
C43 C44 C45 C40 1.2(8) . . . . ?
C49 O1 C46 C47 -12.4 . . . . ?
O1 C46 C47 C48 31.5 . . . . ?
C46 C47 C48 C49 -37.4 . . . . ?
C46 O1 C49 C48 -12.4 . . . . ?
C47 C48 C49 O1 31.5 . . . . ?

_refine_diff_density_max         1.273
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.072

