# Electronic Supplementary Material (ESI) for Chemical Science.
# 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 
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data_CAAC-Cr_1
_database_code_depnum_ccdc_archive 'CCDC 1034606'
_audit_update_record             
;
2014-11-17 deposited with the CCDC.
2015-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82.50 H86 B Cr F24 N2'
_chemical_formula_sum            'C82.50 H86 B Cr F24 N2'
_chemical_formula_weight         1624.34

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'
F F 0.0171 0.0103 '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                   13.468(2)
_cell_length_b                   14.272(2)
_cell_length_c                   20.836(3)
_cell_angle_alpha                85.98(2)
_cell_angle_beta                 89.96(2)
_cell_angle_gamma                87.39(2)
_cell_volume                     3991.0(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.301
_cell_measurement_theta_max      23.444

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.244
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7144
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS-2014/3

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Mo Microsource'
_diffrn_measurement_device_type  'Bruker Smart Apex II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84083
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_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         1.432
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14604
_reflns_number_gt                10948
_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       'APEX2 v2012.4-3'
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_reduction        'SAINT V8.30C'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XSHELL in SHELXTL-97'
_computing_publication_material  'SHELXP in SHELXTL-97'

_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)+(0.0314P)²+2.3036P] 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     SHELXL
_refine_ls_extinction_coef       0.00067(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14604
_refine_ls_number_parameters     1164
_refine_ls_number_restraints     2848
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.0802
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      0.990
_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 0.5000 0.5000 0.0000 0.01993(11) Uani 1 2 d S U P . .
Cr1 Cr 0.5000 0.0000 0.5000 0.02090(11) Uani 1 2 d S U P . .
C9 C 0.66772(14) 0.01467(13) 0.38886(9) 0.0177(4) Uani 1 1 d . U . . .
C10 C 0.72594(14) -0.06649(13) 0.40832(9) 0.0210(4) Uani 1 1 d . U . . .
C11 C 0.72409(16) -0.14210(14) 0.36971(10) 0.0274(5) Uani 1 1 d . U . . .
H11 H 0.7643 -0.1972 0.3810 0.033 Uiso 1 1 calc R U . . .
C12 C 0.66524(17) -0.13880(15) 0.31559(10) 0.0309(5) Uani 1 1 d . U . . .
H12 H 0.6657 -0.1910 0.2897 0.037 Uiso 1 1 calc R U . . .
C13 C 0.60553(16) -0.05969(15) 0.29894(10) 0.0270(5) Uani 1 1 d . U . . .
H13 H 0.5641 -0.0588 0.2620 0.032 Uiso 1 1 calc R U . . .
C14 C 0.60450(14) 0.01886(14) 0.33502(9) 0.0203(4) Uani 1 1 d . U . . .
C15 C 0.53265(15) 0.10156(14) 0.31609(10) 0.0238(5) Uani 1 1 d . U . . .
H15 H 0.5458 0.1532 0.3446 0.029 Uiso 1 1 calc R U . . .
C16 C 0.42514(16) 0.07401(16) 0.32675(11) 0.0344(5) Uani 1 1 d . U . . .
H16A H 0.3802 0.1290 0.3168 0.052 Uiso 1 1 calc R U . . .
H16B H 0.4164 0.0510 0.3717 0.052 Uiso 1 1 calc R U . . .
H16C H 0.4100 0.0244 0.2986 0.052 Uiso 1 1 calc R U . . .
C17 C 0.54767(18) 0.13906(16) 0.24648(10) 0.0351(5) Uani 1 1 d . U . . .
H17A H 0.5051 0.1960 0.2374 0.053 Uiso 1 1 calc R U . . .
H17B H 0.5302 0.0912 0.2175 0.053 Uiso 1 1 calc R U . . .
H17C H 0.6174 0.1541 0.2400 0.053 Uiso 1 1 calc R U . . .
C18 C 0.78525(14) -0.07853(14) 0.47071(10) 0.0224(4) Uani 1 1 d . U . . .
H18 H 0.7831 -0.0167 0.4906 0.027 Uiso 1 1 calc R U . . .
C19 C 0.73777(16) -0.15071(14) 0.51791(10) 0.0278(5) Uani 1 1 d . U . . .
H19A H 0.7756 -0.1568 0.5583 0.042 Uiso 1 1 calc R U . . .
H19B H 0.7383 -0.2118 0.4991 0.042 Uiso 1 1 calc R U . . .
H19C H 0.6691 -0.1297 0.5265 0.042 Uiso 1 1 calc R U . . .
C20 C 0.89439(15) -0.10739(15) 0.45880(11) 0.0301(5) Uani 1 1 d . U . . .
H20A H 0.9316 -0.1087 0.4993 0.045 Uiso 1 1 calc R U . . .
H20B H 0.9228 -0.0619 0.4273 0.045 Uiso 1 1 calc R U . . .
H20C H 0.8986 -0.1700 0.4422 0.045 Uiso 1 1 calc R U . . .
N1 N 0.66847(11) 0.09553(10) 0.42807(7) 0.0161(3) Uani 1 1 d D U . . .
C1 C 0.60672(14) 0.10268(13) 0.47583(9) 0.0181(4) Uani 1 1 d D U . . .
C2 C 0.62645(15) 0.19224(14) 0.50815(10) 0.0240(5) Uani 1 1 d D U . . .
C5 C 0.5264(6) 0.2489(6) 0.5174(5) 0.0311(18) Uani 0.518(11) 1 d D U P A 1
H5A H 0.5398 0.3095 0.5342 0.047 Uiso 0.518(11) 1 calc R U P A 1
H5B H 0.4845 0.2133 0.5478 0.047 Uiso 0.518(11) 1 calc R U P A 1
H5C H 0.4920 0.2596 0.4759 0.047 Uiso 0.518(11) 1 calc R U P A 1
C6 C 0.6726(7) 0.1679(9) 0.5740(4) 0.034(2) Uani 0.518(11) 1 d D U P A 1
H6A H 0.6875 0.2259 0.5939 0.051 Uiso 0.518(11) 1 calc R U P A 1
H6B H 0.7342 0.1297 0.5694 0.051 Uiso 0.518(11) 1 calc R U P A 1
H6C H 0.6260 0.1325 0.6012 0.051 Uiso 0.518(11) 1 calc R U P A 1
C3 C 0.6925(5) 0.2476(4) 0.4597(3) 0.0277(14) Uani 0.518(11) 1 d D U P A 1
H3A H 0.7439 0.2799 0.4826 0.033 Uiso 0.518(11) 1 calc R U P A 1
H3B H 0.6518 0.2953 0.4333 0.033 Uiso 0.518(11) 1 calc R U P A 1
C4 C 0.74143(14) 0.17450(13) 0.41680(10) 0.0224(4) Uani 1 1 d D U . . .
C7 C 0.7423(7) 0.2101(6) 0.3460(3) 0.0345(18) Uani 0.518(11) 1 d D U P A 1
H7A H 0.7895 0.2602 0.3398 0.052 Uiso 0.518(11) 1 calc R U P A 1
H7B H 0.6757 0.2347 0.3331 0.052 Uiso 0.518(11) 1 calc R U P A 1
H7C H 0.7624 0.1582 0.3197 0.052 Uiso 0.518(11) 1 calc R U P A 1
C8 C 0.8446(4) 0.1394(5) 0.4375(4) 0.0314(17) Uani 0.518(11) 1 d D U P A 1
H8A H 0.8913 0.1892 0.4280 0.047 Uiso 0.518(11) 1 calc R U P A 1
H8B H 0.8645 0.0845 0.4140 0.047 Uiso 0.518(11) 1 calc R U P A 1
H8C H 0.8450 0.1218 0.4838 0.047 Uiso 0.518(11) 1 calc R U P A 1
C5X C 0.5404(7) 0.2629(7) 0.4946(6) 0.041(2) Uani 0.482(11) 1 d D U P A 2
H5XA H 0.5513 0.3196 0.5171 0.061 Uiso 0.482(11) 1 calc R U P A 2
H5XB H 0.4785 0.2354 0.5098 0.061 Uiso 0.482(11) 1 calc R U P A 2
H5XC H 0.5357 0.2793 0.4482 0.061 Uiso 0.482(11) 1 calc R U P A 2
C6X C 0.6376(8) 0.1664(10) 0.5810(4) 0.037(2) Uani 0.482(11) 1 d D U P A 2
H6XA H 0.6613 0.2204 0.6022 0.056 Uiso 0.482(11) 1 calc R U P A 2
H6XB H 0.6856 0.1130 0.5881 0.056 Uiso 0.482(11) 1 calc R U P A 2
H6XC H 0.5731 0.1494 0.5990 0.056 Uiso 0.482(11) 1 calc R U P A 2
C3X C 0.7287(5) 0.2228(5) 0.4799(3) 0.0250(15) Uani 0.482(11) 1 d D U P A 2
H3XA H 0.7287 0.2920 0.4718 0.030 Uiso 0.482(11) 1 calc R U P A 2
H3XB H 0.7834 0.2024 0.5102 0.030 Uiso 0.482(11) 1 calc R U P A 2
C7X C 0.7134(7) 0.2370(6) 0.3573(4) 0.035(2) Uani 0.482(11) 1 d D U P A 2
H7XA H 0.7617 0.2861 0.3507 0.052 Uiso 0.482(11) 1 calc R U P A 2
H7XB H 0.6470 0.2663 0.3629 0.052 Uiso 0.482(11) 1 calc R U P A 2
H7XC H 0.7134 0.1992 0.3198 0.052 Uiso 0.482(11) 1 calc R U P A 2
C8X C 0.8485(5) 0.1334(6) 0.4075(4) 0.0309(17) Uani 0.482(11) 1 d D U P A 2
H8XA H 0.8934 0.1849 0.3988 0.046 Uiso 0.482(11) 1 calc R U P A 2
H8XB H 0.8497 0.0934 0.3712 0.046 Uiso 0.482(11) 1 calc R U P A 2
H8XC H 0.8700 0.0960 0.4467 0.046 Uiso 0.482(11) 1 calc R U P A 2
B1 B 0.05776(16) 0.67612(16) 0.29959(11) 0.0189(5) Uani 1 1 d . U . . .
C02O C 0.14059(17) 0.09408(17) 0.08174(12) 0.0376(6) Uani 1 1 d . U . . .
C02P C 0.17784(17) 0.06240(17) 0.14163(11) 0.0372(6) Uani 1 1 d . U . . .
H02P H 0.1907 0.1066 0.1723 0.045 Uiso 1 1 calc R U . . .
C02Q C 0.12119(17) 0.02716(18) 0.03855(12) 0.0388(6) Uani 1 1 d . U . . .
H02Q H 0.0956 0.0469 -0.0029 0.047 Uiso 1 1 calc R U . . .
C02T C 0.19666(18) -0.03228(18) 0.15768(12) 0.0416(6) Uani 1 1 d . U . . .
H02T H 0.2234 -0.0526 0.1988 0.050 Uiso 1 1 calc R U . . .
C02U C 0.17657(19) -0.09769(18) 0.11395(12) 0.0432(6) Uani 1 1 d . U . . .
H02U H 0.1892 -0.1629 0.1248 0.052 Uiso 1 1 calc R U . . .
C02V C 0.13853(19) -0.06750(19) 0.05510(13) 0.0464(6) Uani 1 1 d . U . . .
H02V H 0.1238 -0.1121 0.0251 0.056 Uiso 1 1 calc R U . . .
C02Z C 0.1218(2) 0.19672(19) 0.06388(15) 0.0606(8) Uani 1 1 d . U . . .
H02A H 0.0532 0.2081 0.0486 0.091 Uiso 1 1 calc R U . . .
H02B H 0.1677 0.2169 0.0297 0.091 Uiso 1 1 calc R U . . .
H02C H 0.1322 0.2324 0.1016 0.091 Uiso 1 1 calc R U . . .
C1T C 0.5062(3) -0.0202(3) 0.0326(2) 0.0279(9) Uani 0.5 1 d D U P B -1
C2T C 0.4088(11) 0.0010(8) 0.0168(6) 0.028(3) Uani 0.5 1 d D U P B -1
H2T H 0.3592 -0.0135 0.0478 0.034 Uiso 0.5 1 calc R U P B -1
C3T C 0.3798(3) 0.0425(3) -0.0424(2) 0.0329(10) Uani 0.5 1 d D U P B -1
H3T H 0.3113 0.0567 -0.0513 0.039 Uiso 0.5 1 calc R U P B -1
C4T C 0.4495(8) 0.0632(14) -0.0884(7) 0.047(3) Uani 0.5 1 d D U P B -1
H4T H 0.4303 0.0909 -0.1296 0.056 Uiso 0.5 1 calc R U P B -1
C5T C 0.5495(4) 0.0428(3) -0.0734(3) 0.0402(12) Uani 0.5 1 d D U P B -1
H5T H 0.5987 0.0573 -0.1048 0.048 Uiso 0.5 1 calc R U P B -1
C6T C 0.5783(12) 0.0022(9) -0.0140(7) 0.036(3) Uani 0.5 1 d D U P B -1
H6T H 0.6468 -0.0106 -0.0046 0.044 Uiso 0.5 1 calc R U P B -1
C7T C 0.5325(9) -0.0639(12) 0.0973(7) 0.051(3) Uani 0.5 1 d . U P B -1
H7TA H 0.6048 -0.0743 0.1005 0.076 Uiso 0.5 1 calc R U P B -1
H7TB H 0.5095 -0.0220 0.1301 0.076 Uiso 0.5 1 calc R U P B -1
H7TC H 0.5007 -0.1242 0.1040 0.076 Uiso 0.5 1 calc R U P B -1
C1A C 0.34650(14) 0.69588(13) 0.27701(9) 0.0190(4) Uani 1 1 d D U . . .
C2A C 0.40940(14) 0.75406(14) 0.23237(10) 0.0250(5) Uani 1 1 d D U . . .
F1A F 0.38737(9) 0.74436(10) 0.17043(6) 0.0400(3) Uani 1 1 d D U . . .
F2A F 0.39680(9) 0.84641(8) 0.24052(7) 0.0394(3) Uani 1 1 d D U . . .
F3A F 0.50691(8) 0.73280(9) 0.23936(6) 0.0317(3) Uani 1 1 d D U . . .
C3A C 0.32535(14) 0.57713(13) 0.36076(9) 0.0194(4) Uani 1 1 d D U . . .
C4A C 0.36667(14) 0.50391(15) 0.40934(10) 0.0255(5) Uani 1 1 d D U . . .
F4A F 0.35270(11) 0.52855(9) 0.46966(6) 0.0473(4) Uani 1 1 d D U . . .
F5A F 0.46369(9) 0.48554(11) 0.40289(8) 0.0588(5) Uani 1 1 d D U . . .
F6A F 0.32282(10) 0.42162(8) 0.40743(6) 0.0375(3) Uani 1 1 d D U . . .
C5A C 0.24410(14) 0.71091(13) 0.27284(9) 0.0181(4) Uani 1 1 d . U . . .
H5AA H 0.2177 0.7572 0.2417 0.022 Uiso 1 1 calc R U . . .
C6A C 0.17791(14) 0.66066(13) 0.31258(9) 0.0173(4) Uani 1 1 d . U . . .
C7A C 0.22244(14) 0.59247(13) 0.35618(9) 0.0180(4) Uani 1 1 d . U . . .
H7AA H 0.1812 0.5553 0.3837 0.022 Uiso 1 1 calc R U . . .
C8A C 0.38888(14) 0.62896(13) 0.32165(9) 0.0202(4) Uani 1 1 d . U . . .
H8AA H 0.4590 0.6191 0.3252 0.024 Uiso 1 1 calc R U . . .
C1C C 0.04726(15) 0.95306(14) 0.30232(10) 0.0241(5) Uani 1 1 d D U . . .
C2C C 0.10356(16) 1.02322(15) 0.33602(11) 0.0324(5) Uani 1 1 d D U . . .
F1C F 0.1043(8) 1.0074(8) 0.3993(3) 0.0507(18) Uani 0.65(3) 1 d D U P C 1
F2C F 0.1993(5) 1.0229(8) 0.3190(6) 0.0468(17) Uani 0.65(3) 1 d D U P C 1
F3C F 0.0676(8) 1.1115(4) 0.3227(7) 0.063(2) Uani 0.65(3) 1 d D U P C 1
F1C' F 0.1279(17) 0.9901(13) 0.3970(6) 0.056(3) Uani 0.35(3) 1 d D U P C 2
F2C' F 0.0535(11) 1.1031(10) 0.3455(11) 0.057(3) Uani 0.35(3) 1 d D U P C 2
F3C' F 0.1879(11) 1.0444(17) 0.3082(10) 0.052(4) Uani 0.35(3) 1 d D U P C 2
C3C C -0.07779(15) 0.91443(15) 0.22982(10) 0.0267(5) Uani 1 1 d D U . . .
C4C C -0.15743(18) 0.94627(17) 0.18238(11) 0.0387(6) Uani 1 1 d D U . . .
F4C F -0.2142(6) 1.0184(6) 0.2022(5) 0.0469(15) Uani 0.77(3) 1 d D U P D 1
F5C F -0.1226(6) 0.9746(8) 0.1250(3) 0.073(2) Uani 0.77(3) 1 d D U P D 1
F6C F -0.2215(4) 0.8774(3) 0.1732(4) 0.0472(12) Uani 0.77(3) 1 d D U P D 1
F4C' F -0.1149(19) 0.9967(17) 0.1316(9) 0.047(4) Uani 0.23(3) 1 d D U P D 2
F5C' F -0.2281(18) 1.0036(19) 0.2025(15) 0.043(4) Uani 0.23(3) 1 d D U P D 2
F6C' F -0.197(2) 0.8784(10) 0.1511(14) 0.065(4) Uani 0.23(3) 1 d D U P D 2
C5C C 0.07497(14) 0.85806(14) 0.31305(9) 0.0212(4) Uani 1 1 d . U . . .
H5CC H 0.1277 0.8402 0.3423 0.025 Uiso 1 1 calc R U . . .
C6C C 0.02809(14) 0.78815(14) 0.28235(9) 0.0188(4) Uani 1 1 d . U . . .
C7C C -0.05044(14) 0.81981(14) 0.24098(9) 0.0225(4) Uani 1 1 d . U . . .
H7CC H -0.0861 0.7749 0.2199 0.027 Uiso 1 1 calc R U . . .
C8C C -0.02869(15) 0.98235(15) 0.26020(10) 0.0278(5) Uani 1 1 d . U . . .
H8CC H -0.0468 1.0472 0.2522 0.033 Uiso 1 1 calc R U . . .
C1E C 0.01648(13) 0.45327(13) 0.20191(9) 0.0204(4) Uani 1 1 d D U . . .
C2E C 0.00645(15) 0.35047(14) 0.21759(10) 0.0271(5) Uani 1 1 d D U . . .
F1E F -0.04230(10) 0.33142(9) 0.27277(6) 0.0385(3) Uani 1 1 d D U . . .
F2E F 0.09531(9) 0.30344(9) 0.22388(7) 0.0434(4) Uani 1 1 d D U . . .
F3E F -0.04225(9) 0.30863(8) 0.17205(6) 0.0354(3) Uani 1 1 d D U . . .
C3E C 0.03817(13) 0.58256(14) 0.12509(9) 0.0196(4) Uani 1 1 d D U . . .
C4E C 0.04860(14) 0.61968(14) 0.05661(9) 0.0235(4) Uani 1 1 d D U . . .
F4E F 0.06309(13) 0.71172(10) 0.04970(6) 0.0456(4) Uani 0.9465(17) 1 d D U P E
1
F5E F 0.12637(10) 0.57900(11) 0.02681(6) 0.0415(4) Uani 0.9465(17) 1 d D U P E
1
F6E F -0.02975(10) 0.60464(11) 0.02014(6) 0.0361(4) Uani 0.9465(17) 1 d D U P E
1
F4E' F -0.0200(15) 0.6946(13) 0.0502(10) 0.0415(4) Uani 0.0535(17) 1 d D U P E
2
F5E' F 0.1331(11) 0.6529(18) 0.0431(10) 0.0361(4) Uani 0.0535(17) 1 d D U P E 2
F6E' F 0.019(2) 0.5589(14) 0.0170(9) 0.0456(4) Uani 0.0535(17) 1 d D U P E 2
C5E C 0.04654(13) 0.64158(14) 0.17499(9) 0.0194(4) Uani 1 1 d . U . . .
H5E H 0.0581 0.7061 0.1647 0.023 Uiso 1 1 calc R U . . .
C6E C 0.03859(13) 0.60976(14) 0.23963(9) 0.0185(4) Uani 1 1 d . U . . .
C7E C 0.02411(13) 0.51329(14) 0.25139(9) 0.0199(4) Uani 1 1 d . U . . .
H7E H 0.0193 0.4881 0.2946 0.024 Uiso 1 1 calc R U . . .
C8E C 0.02275(13) 0.48769(14) 0.13801(10) 0.0211(4) Uani 1 1 d . U . . .
H8E H 0.0166 0.4472 0.1040 0.025 Uiso 1 1 calc R U . . .
C1G C -0.17546(13) 0.60501(13) 0.40221(9) 0.0171(4) Uani 1 1 d D U . . .
C2G C -0.27996(14) 0.57997(14) 0.38889(9) 0.0208(4) Uani 1 1 d D U . . .
F1G F -0.34585(8) 0.61811(8) 0.42873(6) 0.0290(3) Uani 1 1 d D U . . .
F2G F -0.31012(8) 0.60833(9) 0.32888(5) 0.0307(3) Uani 1 1 d D U . . .
F3G F -0.29114(8) 0.48642(8) 0.39508(6) 0.0305(3) Uani 1 1 d D U . . .
C3G C -0.04756(13) 0.63068(12) 0.47702(9) 0.0165(4) Uani 1 1 d D U . . .
C4G C -0.01494(14) 0.63738(13) 0.54490(9) 0.0192(4) Uani 1 1 d D U . . .
F4G F -0.05430(9) 0.57186(9) 0.58547(5) 0.0345(3) Uani 1 1 d D U . . .
F5G F -0.04174(9) 0.71986(8) 0.56808(5) 0.0319(3) Uani 1 1 d D U . . .
F6G F 0.08373(8) 0.62655(9) 0.55270(6) 0.0333(3) Uani 1 1 d D U . . .
C5G C 0.01683(14) 0.65106(13) 0.42597(9) 0.0174(4) Uani 1 1 d . U . . .
H5G H 0.0823 0.6686 0.4352 0.021 Uiso 1 1 calc R U . . .
C6G C -0.01157(14) 0.64660(13) 0.36178(9) 0.0172(4) Uani 1 1 d . U . . .
C7G C -0.11047(13) 0.62330(13) 0.35181(9) 0.0177(4) Uani 1 1 d . U . . .
H7G H -0.1335 0.6200 0.3090 0.021 Uiso 1 1 calc R U . . .
C8G C -0.14466(14) 0.60733(13) 0.46550(9) 0.0179(4) Uani 1 1 d . U . . .
H8G H -0.1888 0.5933 0.5001 0.021 Uiso 1 1 calc R U . . .
C9' C 0.52051(13) 0.35960(13) 0.12278(9) 0.0161(4) Uani 1 1 d . U . . .
N1' N 0.58054(11) 0.44077(11) 0.13140(7) 0.0155(3) Uani 1 1 d . U . . .
C8' C 0.73016(15) 0.38038(15) 0.19495(10) 0.0266(5) Uani 1 1 d . U . . .
H8'A H 0.7706 0.3890 0.2330 0.040 Uiso 1 1 calc R U . . .
H8'B H 0.7705 0.3902 0.1561 0.040 Uiso 1 1 calc R U . . .
H8'C H 0.7062 0.3164 0.1976 0.040 Uiso 1 1 calc R U . . .
C7' C 0.58012(15) 0.43465(14) 0.25263(9) 0.0235(4) Uani 1 1 d . U . . .
H7'A H 0.6220 0.4395 0.2906 0.035 Uiso 1 1 calc R U . . .
H7'B H 0.5534 0.3718 0.2538 0.035 Uiso 1 1 calc R U . . .
H7'C H 0.5251 0.4820 0.2526 0.035 Uiso 1 1 calc R U . . .
C4' C 0.64182(14) 0.45105(13) 0.19210(9) 0.0190(4) Uani 1 1 d . U . . .
C3' C 0.67156(15) 0.55315(14) 0.17910(9) 0.0219(4) Uani 1 1 d . U . . .
H3'A H 0.7418 0.5593 0.1914 0.026 Uiso 1 1 calc R U . . .
H3'B H 0.6293 0.5955 0.2044 0.026 Uiso 1 1 calc R U . . .
C6' C 0.75426(15) 0.56724(16) 0.06814(10) 0.0290(5) Uani 1 1 d . U . . .
H6'A H 0.7404 0.5795 0.0221 0.043 Uiso 1 1 calc R U . . .
H6'B H 0.7823 0.5029 0.0763 0.043 Uiso 1 1 calc R U . . .
H6'C H 0.8020 0.6118 0.0817 0.043 Uiso 1 1 calc R U . . .
C5' C 0.61324(16) 0.67874(14) 0.09220(10) 0.0266(5) Uani 1 1 d . U . . .
H5'A H 0.6044 0.6913 0.0457 0.040 Uiso 1 1 calc R U . . .
H5'B H 0.6584 0.7237 0.1082 0.040 Uiso 1 1 calc R U . . .
H5'C H 0.5487 0.6853 0.1136 0.040 Uiso 1 1 calc R U . . .
C2' C 0.65711(14) 0.57897(14) 0.10637(9) 0.0193(4) Uani 1 1 d . U . . .
C1' C 0.58635(13) 0.50710(13) 0.08533(9) 0.0165(4) Uani 1 1 d . U . . .
C20' C 0.73040(16) 0.19736(15) 0.08657(11) 0.0299(5) Uani 1 1 d . U . . .
H20D H 0.7328 0.1964 0.1336 0.045 Uiso 1 1 calc R U . . .
H20E H 0.7978 0.2025 0.0693 0.045 Uiso 1 1 calc R U . . .
H20F H 0.7026 0.1392 0.0738 0.045 Uiso 1 1 calc R U . . .
C19' C 0.65511(16) 0.28058(15) -0.01322(10) 0.0272(5) Uani 1 1 d . U . . .
H19D H 0.6125 0.3344 -0.0297 0.041 Uiso 1 1 calc R U . . .
H19E H 0.6256 0.2221 -0.0239 0.041 Uiso 1 1 calc R U . . .
H19F H 0.7210 0.2845 -0.0329 0.041 Uiso 1 1 calc R U . . .
C18' C 0.66484(14) 0.28173(14) 0.06012(9) 0.0221(4) Uani 1 1 d . U . . .
H18' H 0.6979 0.3404 0.0699 0.027 Uiso 1 1 calc R U . . .
C16' C 0.31729(16) 0.42541(16) 0.23428(11) 0.0328(5) Uani 1 1 d . U . . .
H16D H 0.3661 0.3986 0.2661 0.049 Uiso 1 1 calc R U . . .
H16E H 0.2667 0.3797 0.2280 0.049 Uiso 1 1 calc R U . . .
H16F H 0.2856 0.4828 0.2497 0.049 Uiso 1 1 calc R U . . .
C17' C 0.29493(15) 0.49489(15) 0.12105(11) 0.0312(5) Uani 1 1 d . U . . .
H17D H 0.3291 0.5099 0.0803 0.047 Uiso 1 1 calc R U . . .
H17E H 0.2655 0.5528 0.1371 0.047 Uiso 1 1 calc R U . . .
H17F H 0.2424 0.4514 0.1141 0.047 Uiso 1 1 calc R U . . .
C15' C 0.36952(14) 0.44905(14) 0.17042(10) 0.0230(4) Uani 1 1 d . U . . .
H15' H 0.4211 0.4954 0.1779 0.028 Uiso 1 1 calc R U . . .
C10' C 0.42123(14) 0.36286(13) 0.14347(9) 0.0187(4) Uani 1 1 d . U . . .
C11' C 0.36493(15) 0.28551(14) 0.13389(9) 0.0229(4) Uani 1 1 d . U . . .
H11' H 0.2978 0.2856 0.1480 0.027 Uiso 1 1 calc R U . . .
C12' C 0.40481(15) 0.20860(14) 0.10427(10) 0.0246(5) Uani 1 1 d . U . . .
H12' H 0.3656 0.1560 0.0990 0.030 Uiso 1 1 calc R U . . .
C13' C 0.50153(15) 0.20851(14) 0.08243(9) 0.0229(4) Uani 1 1 d . U . . .
H13' H 0.5277 0.1560 0.0613 0.028 Uiso 1 1 calc R U . . .
C14' C 0.56190(14) 0.28383(13) 0.09062(9) 0.0182(4) Uani 1 1 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' C1' 2.1361(19) . ?
Cr1' C1' 2.1361(19) 2_665 ?
Cr1 C1 2.1341(19) . ?
Cr1 C1 2.1341(19) 2_656 ?
C9 C10 1.405(3) . ?
C9 C14 1.405(3) . ?
C9 N1 1.460(2) . ?
C10 C11 1.392(3) . ?
C10 C18 1.521(3) . ?
C11 C12 1.376(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.522(3) . ?
C15 C17 1.527(3) . ?
C15 C16 1.530(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.533(3) . ?
C18 C19 1.534(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N1 C1 1.303(2) . ?
N1 C4 1.534(2) . ?
C1 C2 1.520(3) . ?
C2 C5X 1.514(8) . ?
C2 C6 1.518(7) . ?
C2 C6X 1.543(8) . ?
C2 C3 1.545(5) . ?
C2 C5 1.558(7) . ?
C2 C3X 1.566(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 . ?
C3 C4 1.545(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C8 1.508(6) . ?
C4 C7X 1.513(7) . ?
C4 C7 1.526(7) . ?
C4 C3X 1.532(5) . ?
C4 C8X 1.548(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C5X H5XA 0.9800 . ?
C5X H5XB 0.9800 . ?
C5X H5XC 0.9800 . ?
C6X H6XA 0.9800 . ?
C6X H6XB 0.9800 . ?
C6X H6XC 0.9800 . ?
C3X H3XA 0.9900 . ?
C3X H3XB 0.9900 . ?
C7X H7XA 0.9800 . ?
C7X H7XB 0.9800 . ?
C7X H7XC 0.9800 . ?
C8X H8XA 0.9800 . ?
C8X H8XB 0.9800 . ?
C8X H8XC 0.9800 . ?
B1 C6G 1.639(3) . ?
B1 C6A 1.643(3) . ?
B1 C6C 1.645(3) . ?
B1 C6E 1.647(3) . ?
C02O C02P 1.384(3) . ?
C02O C02Q 1.391(3) . ?
C02O C02Z 1.496(3) . ?
C02P C02T 1.381(3) . ?
C02P H02P 0.9500 . ?
C02Q C02V 1.380(4) . ?
C02Q H02Q 0.9500 . ?
C02T C02U 1.385(3) . ?
C02T H02T 0.9500 . ?
C02U C02V 1.363(4) . ?
C02U H02U 0.9500 . ?
C02V H02V 0.9500 . ?
C02Z H02A 0.9800 . ?
C02Z H02B 0.9800 . ?
C02Z H02C 0.9800 . ?
C1T C2T 1.368(12) . ?
C1T C6T 1.404(18) . ?
C1T C7T 1.481(13) . ?
C2T C3T 1.380(11) . ?
C2T H2T 0.9500 . ?
C3T C4T 1.368(11) . ?
C3T H3T 0.9500 . ?
C4T C5T 1.396(12) . ?
C4T H4T 0.9500 . ?
C5T C6T 1.378(11) . ?
C5T H5T 0.9500 . ?
C6T H6T 0.9500 . ?
C7T H7TA 0.9800 . ?
C7T H7TB 0.9800 . ?
C7T H7TC 0.9800 . ?
C1A C5A 1.388(3) . ?
C1A C8A 1.389(3) . ?
C1A C2A 1.492(3) . ?
C2A F3A 1.340(2) . ?
C2A F1A 1.342(2) . ?
C2A F2A 1.344(2) . ?
C3A C8A 1.384(3) . ?
C3A C7A 1.396(3) . ?
C3A C4A 1.492(3) . ?
C4A F5A 1.330(2) . ?
C4A F4A 1.340(2) . ?
C4A F6A 1.341(2) . ?
C5A C6A 1.403(3) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.398(3) . ?
C7A H7AA 0.9500 . ?
C8A H8AA 0.9500 . ?
C1C C8C 1.379(3) . ?
C1C C5C 1.393(3) . ?
C1C C2C 1.496(3) . ?
C2C F3C' 1.313(10) . ?
C2C F1C 1.323(6) . ?
C2C F2C' 1.324(9) . ?
C2C F2C 1.336(6) . ?
C2C F3C 1.340(5) . ?
C2C F1C' 1.360(10) . ?
C3C C8C 1.387(3) . ?
C3C C7C 1.387(3) . ?
C3C C4C 1.493(3) . ?
C4C F5C' 1.314(12) . ?
C4C F5C 1.327(5) . ?
C4C F6C' 1.333(10) . ?
C4C F4C 1.342(5) . ?
C4C F6C 1.361(4) . ?
C4C F4C' 1.376(12) . ?
C5C C6C 1.397(3) . ?
C5C H5CC 0.9500 . ?
C6C C7C 1.403(3) . ?
C7C H7CC 0.9500 . ?
C8C H8CC 0.9500 . ?
C1E C8E 1.390(3) . ?
C1E C7E 1.393(3) . ?
C1E C2E 1.493(3) . ?
C2E F1E 1.341(2) . ?
C2E F3E 1.343(2) . ?
C2E F2E 1.347(2) . ?
C3E C8E 1.387(3) . ?
C3E C5E 1.391(3) . ?
C3E C4E 1.496(3) . ?
C4E F5E' 1.276(11) . ?
C4E F6E' 1.314(11) . ?
C4E F4E 1.335(2) . ?
C4E F6E 1.335(2) . ?
C4E F5E 1.347(2) . ?
C4E F4E' 1.380(11) . ?
C5E C6E 1.397(3) . ?
C5E H5E 0.9500 . ?
C6E C7E 1.404(3) . ?
C7E H7E 0.9500 . ?
C8E H8E 0.9500 . ?
C1G C7G 1.385(3) . ?
C1G C8G 1.386(3) . ?
C1G C2G 1.499(3) . ?
C2G F1G 1.338(2) . ?
C2G F2G 1.344(2) . ?
C2G F3G 1.348(2) . ?
C3G C8G 1.389(3) . ?
C3G C5G 1.395(3) . ?
C3G C4G 1.492(3) . ?
C4G F5G 1.338(2) . ?
C4G F6G 1.340(2) . ?
C4G F4G 1.343(2) . ?
C5G C6G 1.398(3) . ?
C5G H5G 0.9500 . ?
C6G C7G 1.406(3) . ?
C7G H7G 0.9500 . ?
C8G H8G 0.9500 . ?
C9' C10' 1.404(3) . ?
C9' C14' 1.405(3) . ?
C9' N1' 1.464(2) . ?
N1' C1' 1.305(2) . ?
N1' C4' 1.530(2) . ?
C8' C4' 1.523(3) . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C7' C4' 1.520(3) . ?
C7' H7'A 0.9800 . ?
C7' H7'B 0.9800 . ?
C7' H7'C 0.9800 . ?
C4' C3' 1.535(3) . ?
C3' C2' 1.545(3) . ?
C3' H3'A 0.9900 . ?
C3' H3'B 0.9900 . ?
C6' C2' 1.540(3) . ?
C6' H6'A 0.9800 . ?
C6' H6'B 0.9800 . ?
C6' H6'C 0.9800 . ?
C5' C2' 1.526(3) . ?
C5' H5'A 0.9800 . ?
C5' H5'B 0.9800 . ?
C5' H5'C 0.9800 . ?
C2' C1' 1.518(3) . ?
C20' C18' 1.531(3) . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C19' C18' 1.535(3) . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C18' C14' 1.525(3) . ?
C18' H18' 1.0000 . ?
C16' C15' 1.529(3) . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17' C15' 1.531(3) . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C15' C10' 1.527(3) . ?
C15' H15' 1.0000 . ?
C10' C11' 1.393(3) . ?
C11' C12' 1.384(3) . ?
C11' H11' 0.9500 . ?
C12' C13' 1.380(3) . ?
C12' H12' 0.9500 . ?
C13' C14' 1.397(3) . ?
C13' H13' 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1' Cr1' C1' 180.0 . 2_665 ?
C1 Cr1 C1 180.0 . 2_656 ?
C10 C9 C14 122.24(17) . . ?
C10 C9 N1 118.86(16) . . ?
C14 C9 N1 118.80(17) . . ?
C11 C10 C9 117.45(18) . . ?
C11 C10 C18 118.44(18) . . ?
C9 C10 C18 123.99(17) . . ?
C12 C11 C10 121.4(2) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 121.57(19) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C9 117.17(18) . . ?
C13 C14 C15 118.80(18) . . ?
C9 C14 C15 123.98(17) . . ?
C14 C15 C17 111.76(17) . . ?
C14 C15 C16 110.59(17) . . ?
C17 C15 C16 110.42(17) . . ?
C14 C15 H15 108.0 . . ?
C17 C15 H15 108.0 . . ?
C16 C15 H15 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 C20 111.70(17) . . ?
C10 C18 C19 110.21(16) . . ?
C20 C18 C19 110.56(17) . . ?
C10 C18 H18 108.1 . . ?
C20 C18 H18 108.1 . . ?
C19 C18 H18 108.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 N1 C9 120.46(15) . . ?
C1 N1 C4 116.64(15) . . ?
C9 N1 C4 122.90(15) . . ?
N1 C1 C2 108.43(16) . . ?
N1 C1 Cr1 122.55(13) . . ?
C2 C1 Cr1 129.02(13) . . ?
C5X C2 C1 109.2(5) . . ?
C6 C2 C1 109.9(5) . . ?
C5X C2 C6X 110.9(6) . . ?
C1 C2 C6X 107.7(5) . . ?
C6 C2 C3 115.2(4) . . ?
C1 C2 C3 104.2(2) . . ?
C6 C2 C5 108.2(5) . . ?
C1 C2 C5 109.5(4) . . ?
C3 C2 C5 109.8(4) . . ?
C5X C2 C3X 115.0(4) . . ?
C1 C2 C3X 104.1(2) . . ?
C6X C2 C3X 109.4(4) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C3 C4 106.3(3) . . ?
C2 C3 H3A 110.5 . . ?
C4 C3 H3A 110.5 . . ?
C2 C3 H3B 110.5 . . ?
C4 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
C8 C4 C7 109.7(4) . . ?
C7X C4 C3X 114.1(4) . . ?
C8 C4 N1 110.0(3) . . ?
C7X C4 N1 111.0(4) . . ?
C7 C4 N1 110.7(4) . . ?
C3X C4 N1 100.2(2) . . ?
C8 C4 C3 114.6(3) . . ?
C7 C4 C3 112.1(3) . . ?
N1 C4 C3 99.4(2) . . ?
C7X C4 C8X 107.9(4) . . ?
C3X C4 C8X 112.7(3) . . ?
N1 C4 C8X 110.8(3) . . ?
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 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C5X H5XA 109.5 . . ?
C2 C5X H5XB 109.5 . . ?
H5XA C5X H5XB 109.5 . . ?
C2 C5X H5XC 109.5 . . ?
H5XA C5X H5XC 109.5 . . ?
H5XB C5X H5XC 109.5 . . ?
C2 C6X H6XA 109.5 . . ?
C2 C6X H6XB 109.5 . . ?
H6XA C6X H6XB 109.5 . . ?
C2 C6X H6XC 109.5 . . ?
H6XA C6X H6XC 109.5 . . ?
H6XB C6X H6XC 109.5 . . ?
C4 C3X C2 105.9(3) . . ?
C4 C3X H3XA 110.6 . . ?
C2 C3X H3XA 110.6 . . ?
C4 C3X H3XB 110.6 . . ?
C2 C3X H3XB 110.6 . . ?
H3XA C3X H3XB 108.7 . . ?
C4 C7X H7XA 109.5 . . ?
C4 C7X H7XB 109.5 . . ?
H7XA C7X H7XB 109.5 . . ?
C4 C7X H7XC 109.5 . . ?
H7XA C7X H7XC 109.5 . . ?
H7XB C7X H7XC 109.5 . . ?
C4 C8X H8XA 109.5 . . ?
C4 C8X H8XB 109.5 . . ?
H8XA C8X H8XB 109.5 . . ?
C4 C8X H8XC 109.5 . . ?
H8XA C8X H8XC 109.5 . . ?
H8XB C8X H8XC 109.5 . . ?
C6G B1 C6A 114.48(16) . . ?
C6G B1 C6C 104.40(15) . . ?
C6A B1 C6C 110.33(16) . . ?
C6G B1 C6E 111.33(16) . . ?
C6A B1 C6E 103.12(15) . . ?
C6C B1 C6E 113.48(16) . . ?
C02P C02O C02Q 117.7(2) . . ?
C02P C02O C02Z 121.3(2) . . ?
C02Q C02O C02Z 121.0(2) . . ?
C02T C02P C02O 121.2(2) . . ?
C02T C02P H02P 119.4 . . ?
C02O C02P H02P 119.4 . . ?
C02V C02Q C02O 120.9(2) . . ?
C02V C02Q H02Q 119.5 . . ?
C02O C02Q H02Q 119.5 . . ?
C02P C02T C02U 120.1(2) . . ?
C02P C02T H02T 120.0 . . ?
C02U C02T H02T 120.0 . . ?
C02V C02U C02T 119.3(2) . . ?
C02V C02U H02U 120.4 . . ?
C02T C02U H02U 120.4 . . ?
C02U C02V C02Q 120.8(2) . . ?
C02U C02V H02V 119.6 . . ?
C02Q C02V H02V 119.6 . . ?
C02O C02Z H02A 109.5 . . ?
C02O C02Z H02B 109.5 . . ?
H02A C02Z H02B 109.5 . . ?
C02O C02Z H02C 109.5 . . ?
H02A C02Z H02C 109.5 . . ?
H02B C02Z H02C 109.5 . . ?
C2T C1T C6T 117.6(9) . . ?
C2T C1T C7T 120.0(9) . . ?
C6T C1T C7T 122.3(7) . . ?
C1T C2T C3T 122.7(12) . . ?
C1T C2T H2T 118.6 . . ?
C3T C2T H2T 118.6 . . ?
C4T C3T C2T 120.0(10) . . ?
C4T C3T H3T 120.0 . . ?
C2T C3T H3T 120.0 . . ?
C3T C4T C5T 118.5(10) . . ?
C3T C4T H4T 120.7 . . ?
C5T C4T H4T 120.7 . . ?
C6T C5T C4T 121.3(9) . . ?
C6T C5T H5T 119.3 . . ?
C4T C5T H5T 119.3 . . ?
C5T C6T C1T 119.8(11) . . ?
C5T C6T H6T 120.1 . . ?
C1T C6T H6T 120.1 . . ?
C1T C7T H7TA 109.5 . . ?
C1T C7T H7TB 109.5 . . ?
H7TA C7T H7TB 109.5 . . ?
C1T C7T H7TC 109.5 . . ?
H7TA C7T H7TC 109.5 . . ?
H7TB C7T H7TC 109.5 . . ?
C5A C1A C8A 120.84(17) . . ?
C5A C1A C2A 117.98(18) . . ?
C8A C1A C2A 121.18(17) . . ?
F3A C2A F1A 106.64(16) . . ?
F3A C2A F2A 106.35(16) . . ?
F1A C2A F2A 105.72(17) . . ?
F3A C2A C1A 113.29(17) . . ?
F1A C2A C1A 112.01(16) . . ?
F2A C2A C1A 112.31(16) . . ?
C8A C3A C7A 121.21(18) . . ?
C8A C3A C4A 119.96(17) . . ?
C7A C3A C4A 118.83(17) . . ?
F5A C4A F4A 106.61(17) . . ?
F5A C4A F6A 106.60(17) . . ?
F4A C4A F6A 104.71(16) . . ?
F5A C4A C3A 113.43(17) . . ?
F4A C4A C3A 112.07(17) . . ?
F6A C4A C3A 112.80(16) . . ?
C1A C5A C6A 122.85(18) . . ?
C1A C5A H5AA 118.6 . . ?
C6A C5A H5AA 118.6 . . ?
C7A C6A C5A 115.13(17) . . ?
C7A C6A B1 125.11(17) . . ?
C5A C6A B1 119.34(17) . . ?
C3A C7A C6A 122.34(17) . . ?
C3A C7A H7AA 118.8 . . ?
C6A C7A H7AA 118.8 . . ?
C3A C8A C1A 117.61(18) . . ?
C3A C8A H8AA 121.2 . . ?
C1A C8A H8AA 121.2 . . ?
C8C C1C C5C 120.85(19) . . ?
C8C C1C C2C 120.50(19) . . ?
C5C C1C C2C 118.63(19) . . ?
F3C' C2C F2C' 107.7(10) . . ?
F1C C2C F2C 105.1(6) . . ?
F1C C2C F3C 107.4(5) . . ?
F2C C2C F3C 105.9(5) . . ?
F3C' C2C F1C' 105.6(10) . . ?
F2C' C2C F1C' 102.2(9) . . ?
F3C' C2C C1C 113.8(9) . . ?
F1C C2C C1C 113.3(4) . . ?
F2C' C2C C1C 115.3(8) . . ?
F2C C2C C1C 112.3(5) . . ?
F3C C2C C1C 112.3(4) . . ?
F1C' C2C C1C 111.2(8) . . ?
C8C C3C C7C 120.86(19) . . ?
C8C C3C C4C 118.1(2) . . ?
C7C C3C C4C 120.9(2) . . ?
F5C' C4C F6C' 110.2(14) . . ?
F5C C4C F4C 106.4(5) . . ?
F5C C4C F6C 107.2(4) . . ?
F4C C4C F6C 105.2(4) . . ?
F5C' C4C F4C' 104.4(15) . . ?
F6C' C4C F4C' 99.8(14) . . ?
F5C' C4C C3C 116.5(14) . . ?
F5C C4C C3C 113.4(4) . . ?
F6C' C4C C3C 115.4(8) . . ?
F4C C4C C3C 112.2(4) . . ?
F6C C4C C3C 112.0(3) . . ?
F4C' C4C C3C 108.5(11) . . ?
C1C C5C C6C 122.36(19) . . ?
C1C C5C H5CC 118.8 . . ?
C6C C5C H5CC 118.8 . . ?
C5C C6C C7C 115.52(18) . . ?
C5C C6C B1 121.11(17) . . ?
C7C C6C B1 123.14(17) . . ?
C3C C7C C6C 122.26(19) . . ?
C3C C7C H7CC 118.9 . . ?
C6C C7C H7CC 118.9 . . ?
C1C C8C C3C 118.12(19) . . ?
C1C C8C H8CC 120.9 . . ?
C3C C8C H8CC 120.9 . . ?
C8E C1E C7E 120.47(18) . . ?
C8E C1E C2E 119.68(18) . . ?
C7E C1E C2E 119.78(18) . . ?
F1E C2E F3E 106.19(16) . . ?
F1E C2E F2E 106.17(17) . . ?
F3E C2E F2E 105.47(16) . . ?
F1E C2E C1E 113.06(17) . . ?
F3E C2E C1E 113.08(17) . . ?
F2E C2E C1E 112.26(16) . . ?
C8E C3E C5E 120.60(18) . . ?
C8E C3E C4E 118.78(17) . . ?
C5E C3E C4E 120.60(18) . . ?
F5E' C4E F6E' 114.6(14) . . ?
F4E C4E F6E 106.68(17) . . ?
F4E C4E F5E 104.92(16) . . ?
F6E C4E F5E 104.53(16) . . ?
F5E' C4E F4E' 106.4(14) . . ?
F6E' C4E F4E' 105.5(14) . . ?
F5E' C4E C3E 114.3(9) . . ?
F6E' C4E C3E 111.0(10) . . ?
F4E C4E C3E 113.78(16) . . ?
F6E C4E C3E 113.31(16) . . ?
F5E C4E C3E 112.81(16) . . ?
F4E' C4E C3E 104.0(8) . . ?
C3E C5E C6E 122.57(18) . . ?
C3E C5E H5E 118.7 . . ?
C6E C5E H5E 118.7 . . ?
C5E C6E C7E 115.65(17) . . ?
C5E C6E B1 123.36(17) . . ?
C7E C6E B1 120.61(17) . . ?
C1E C7E C6E 122.35(18) . . ?
C1E C7E H7E 118.8 . . ?
C6E C7E H7E 118.8 . . ?
C3E C8E C1E 118.33(18) . . ?
C3E C8E H8E 120.8 . . ?
C1E C8E H8E 120.8 . . ?
C7G C1G C8G 120.86(17) . . ?
C7G C1G C2G 120.16(17) . . ?
C8G C1G C2G 118.96(17) . . ?
F1G C2G F2G 106.37(15) . . ?
F1G C2G F3G 106.39(15) . . ?
F2G C2G F3G 105.95(15) . . ?
F1G C2G C1G 112.63(15) . . ?
F2G C2G C1G 112.76(15) . . ?
F3G C2G C1G 112.23(16) . . ?
C8G C3G C5G 120.56(17) . . ?
C8G C3G C4G 118.66(17) . . ?
C5G C3G C4G 120.73(16) . . ?
F5G C4G F6G 106.23(15) . . ?
F5G C4G F4G 105.38(15) . . ?
F6G C4G F4G 105.95(15) . . ?
F5G C4G C3G 112.96(15) . . ?
F6G C4G C3G 113.24(15) . . ?
F4G C4G C3G 112.44(15) . . ?
C3G C5G C6G 122.29(17) . . ?
C3G C5G H5G 118.9 . . ?
C6G C5G H5G 118.9 . . ?
C5G C6G C7G 115.66(17) . . ?
C5G C6G B1 124.72(16) . . ?
C7G C6G B1 119.34(17) . . ?
C1G C7G C6G 122.35(18) . . ?
C1G C7G H7G 118.8 . . ?
C6G C7G H7G 118.8 . . ?
C1G C8G C3G 118.24(17) . . ?
C1G C8G H8G 120.9 . . ?
C3G C8G H8G 120.9 . . ?
C10' C9' C14' 122.18(17) . . ?
C10' C9' N1' 118.57(16) . . ?
C14' C9' N1' 119.12(16) . . ?
C1' N1' C9' 120.18(15) . . ?
C1' N1' C4' 116.82(15) . . ?
C9' N1' C4' 122.96(14) . . ?
C4' C8' H8'A 109.5 . . ?
C4' C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
C4' C8' H8'C 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C4' C7' H7'A 109.5 . . ?
C4' C7' H7'B 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
C4' C7' H7'C 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
C7' C4' C8' 108.68(16) . . ?
C7' C4' N1' 111.52(15) . . ?
C8' C4' N1' 109.86(15) . . ?
C7' C4' C3' 113.79(16) . . ?
C8' C4' C3' 113.28(16) . . ?
N1' C4' C3' 99.46(14) . . ?
C4' C3' C2' 107.20(15) . . ?
C4' C3' H3'A 110.3 . . ?
C2' C3' H3'A 110.3 . . ?
C4' C3' H3'B 110.3 . . ?
C2' C3' H3'B 110.3 . . ?
H3'A C3' H3'B 108.5 . . ?
C2' C6' H6'A 109.5 . . ?
C2' C6' H6'B 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
C2' C6' H6'C 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
C2' C5' H5'A 109.5 . . ?
C2' C5' H5'B 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
C2' C5' H5'C 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?
C1' C2' C5' 110.85(16) . . ?
C1' C2' C6' 107.87(16) . . ?
C5' C2' C6' 108.95(17) . . ?
C1' C2' C3' 103.90(15) . . ?
C5' C2' C3' 112.61(16) . . ?
C6' C2' C3' 112.50(16) . . ?
N1' C1' C2' 108.52(16) . . ?
N1' C1' Cr1' 119.17(13) . . ?
C2' C1' Cr1' 132.30(13) . . ?
C18' C20' H20D 109.5 . . ?
C18' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C18' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C18' C19' H19D 109.5 . . ?
C18' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C18' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C14' C18' C20' 112.29(17) . . ?
C14' C18' C19' 109.76(16) . . ?
C20' C18' C19' 110.01(16) . . ?
C14' C18' H18' 108.2 . . ?
C20' C18' H18' 108.2 . . ?
C19' C18' H18' 108.2 . . ?
C15' C16' H16D 109.5 . . ?
C15' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C15' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C15' C17' H17D 109.5 . . ?
C15' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C15' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C10' C15' C16' 112.51(17) . . ?
C10' C15' C17' 109.68(16) . . ?
C16' C15' C17' 110.08(17) . . ?
C10' C15' H15' 108.1 . . ?
C16' C15' H15' 108.1 . . ?
C17' C15' H15' 108.1 . . ?
C11' C10' C9' 117.66(18) . . ?
C11' C10' C15' 118.36(17) . . ?
C9' C10' C15' 123.77(17) . . ?
C12' C11' C10' 121.32(18) . . ?
C12' C11' H11' 119.3 . . ?
C10' C11' H11' 119.3 . . ?
C13' C12' C11' 119.88(18) . . ?
C13' C12' H12' 120.1 . . ?
C11' C12' H12' 120.1 . . ?
C12' C13' C14' 121.59(19) . . ?
C12' C13' H13' 119.2 . . ?
C14' C13' H13' 119.2 . . ?
C13' C14' C9' 117.30(17) . . ?
C13' C14' C18' 118.15(17) . . ?
C9' C14' C18' 124.40(17) . . ?

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
C14 C9 C10 C11 4.1(3) . . . . ?
N1 C9 C10 C11 -179.61(17) . . . . ?
C14 C9 C10 C18 -171.99(18) . . . . ?
N1 C9 C10 C18 4.3(3) . . . . ?
C9 C10 C11 C12 -1.9(3) . . . . ?
C18 C10 C11 C12 174.36(19) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C11 C12 C13 C14 1.4(3) . . . . ?
C12 C13 C14 C9 0.7(3) . . . . ?
C12 C13 C14 C15 -176.62(19) . . . . ?
C10 C9 C14 C13 -3.4(3) . . . . ?
N1 C9 C14 C13 -179.76(16) . . . . ?
C10 C9 C14 C15 173.68(18) . . . . ?
N1 C9 C14 C15 -2.6(3) . . . . ?
C13 C14 C15 C17 -56.8(2) . . . . ?
C9 C14 C15 C17 126.1(2) . . . . ?
C13 C14 C15 C16 66.7(2) . . . . ?
C9 C14 C15 C16 -110.4(2) . . . . ?
C11 C10 C18 C20 56.9(2) . . . . ?
C9 C10 C18 C20 -127.1(2) . . . . ?
C11 C10 C18 C19 -66.4(2) . . . . ?
C9 C10 C18 C19 109.6(2) . . . . ?
C10 C9 N1 C1 -87.9(2) . . . . ?
C14 C9 N1 C1 88.6(2) . . . . ?
C10 C9 N1 C4 90.9(2) . . . . ?
C14 C9 N1 C4 -92.6(2) . . . . ?
C9 N1 C1 C2 178.82(16) . . . . ?
C4 N1 C1 C2 -0.1(2) . . . . ?
C9 N1 C1 Cr1 -0.7(2) . . . . ?
C4 N1 C1 Cr1 -179.59(12) . . . . ?
N1 C1 C2 C5X 110.0(5) . . . . ?
Cr1 C1 C2 C5X -70.5(5) . . . . ?
N1 C1 C2 C6 -109.9(4) . . . . ?
Cr1 C1 C2 C6 69.6(4) . . . . ?
N1 C1 C2 C6X -129.4(4) . . . . ?
Cr1 C1 C2 C6X 50.1(5) . . . . ?
N1 C1 C2 C3 14.0(4) . . . . ?
Cr1 C1 C2 C3 -166.6(3) . . . . ?
N1 C1 C2 C5 131.3(4) . . . . ?
Cr1 C1 C2 C5 -49.2(4) . . . . ?
N1 C1 C2 C3X -13.3(4) . . . . ?
Cr1 C1 C2 C3X 166.2(3) . . . . ?
C5X C2 C3 C4 -132.2(7) . . . . ?
C6 C2 C3 C4 98.3(7) . . . . ?
C1 C2 C3 C4 -22.1(5) . . . . ?
C6X C2 C3 C4 108.2(8) . . . . ?
C5 C2 C3 C4 -139.3(6) . . . . ?
C3X C2 C3 C4 71.2(6) . . . . ?
C1 N1 C4 C8 107.0(4) . . . . ?
C9 N1 C4 C8 -71.8(4) . . . . ?
C1 N1 C4 C7X -107.4(4) . . . . ?
C9 N1 C4 C7X 73.7(5) . . . . ?
C1 N1 C4 C7 -131.6(4) . . . . ?
C9 N1 C4 C7 49.5(4) . . . . ?
C1 N1 C4 C3X 13.4(4) . . . . ?
C9 N1 C4 C3X -165.4(4) . . . . ?
C1 N1 C4 C3 -13.6(4) . . . . ?
C9 N1 C4 C3 167.5(3) . . . . ?
C1 N1 C4 C8X 132.7(4) . . . . ?
C9 N1 C4 C8X -46.2(4) . . . . ?
C2 C3 C4 C8 -96.3(6) . . . . ?
C2 C3 C4 C7X 132.3(6) . . . . ?
C2 C3 C4 C7 137.9(6) . . . . ?
C2 C3 C4 C3X -73.2(7) . . . . ?
C2 C3 C4 N1 20.9(5) . . . . ?
C2 C3 C4 C8X -111.7(7) . . . . ?
C8 C4 C3X C2 -130.5(6) . . . . ?
C7X C4 C3X C2 98.5(6) . . . . ?
C7 C4 C3X C2 111.9(7) . . . . ?
N1 C4 C3X C2 -20.2(5) . . . . ?
C3 C4 C3X C2 70.4(6) . . . . ?
C8X C4 C3X C2 -138.0(6) . . . . ?
C5X C2 C3X C4 -98.2(7) . . . . ?
C6 C2 C3X C4 132.1(7) . . . . ?
C1 C2 C3X C4 21.2(5) . . . . ?
C6X C2 C3X C4 136.2(7) . . . . ?
C3 C2 C3X C4 -72.2(6) . . . . ?
C5 C2 C3X C4 -111.9(7) . . . . ?
C02Q C02O C02P C02T 1.0(3) . . . . ?
C02Z C02O C02P C02T -178.9(2) . . . . ?
C02P C02O C02Q C02V 0.1(3) . . . . ?
C02Z C02O C02Q C02V -180.0(2) . . . . ?
C02O C02P C02T C02U -1.2(4) . . . . ?
C02P C02T C02U C02V 0.2(4) . . . . ?
C02T C02U C02V C02Q 0.8(4) . . . . ?
C02O C02Q C02V C02U -1.0(4) . . . . ?
C6T C1T C2T C3T 0.3(17) . . . . ?
C7T C1T C2T C3T 179.3(11) . . . . ?
C1T C2T C3T C4T 0.7(15) . . . . ?
C2T C3T C4T C5T -1(2) . . . . ?
C3T C4T C5T C6T 0(2) . . . . ?
C4T C5T C6T C1T 0.6(16) . . . . ?
C2T C1T C6T C5T -0.9(18) . . . . ?
C7T C1T C6T C5T -179.9(11) . . . . ?
C5A C1A C2A F3A -178.71(16) . . . . ?
C8A C1A C2A F3A 1.6(3) . . . . ?
C5A C1A C2A F1A -58.0(2) . . . . ?
C8A C1A C2A F1A 122.3(2) . . . . ?
C5A C1A C2A F2A 60.8(2) . . . . ?
C8A C1A C2A F2A -118.9(2) . . . . ?
C8A C3A C4A F5A -10.2(3) . . . . ?
C7A C3A C4A F5A 170.39(18) . . . . ?
C8A C3A C4A F4A 110.6(2) . . . . ?
C7A C3A C4A F4A -68.8(2) . . . . ?
C8A C3A C4A F6A -131.50(19) . . . . ?
C7A C3A C4A F6A 49.1(2) . . . . ?
C8A C1A C5A C6A 0.0(3) . . . . ?
C2A C1A C5A C6A -179.68(17) . . . . ?
C1A C5A C6A C7A -1.2(3) . . . . ?
C1A C5A C6A B1 -174.22(17) . . . . ?
C6G B1 C6A C7A 29.3(3) . . . . ?
C6C B1 C6A C7A 146.69(18) . . . . ?
C6E B1 C6A C7A -91.8(2) . . . . ?
C6G B1 C6A C5A -158.49(16) . . . . ?
C6C B1 C6A C5A -41.1(2) . . . . ?
C6E B1 C6A C5A 80.4(2) . . . . ?
C8A C3A C7A C6A -0.4(3) . . . . ?
C4A C3A C7A C6A 179.07(17) . . . . ?
C5A C6A C7A C3A 1.4(3) . . . . ?
B1 C6A C7A C3A 173.91(17) . . . . ?
C7A C3A C8A C1A -0.9(3) . . . . ?
C4A C3A C8A C1A 179.67(17) . . . . ?
C5A C1A C8A C3A 1.1(3) . . . . ?
C2A C1A C8A C3A -179.23(17) . . . . ?
C8C C1C C2C F3C' -97.4(13) . . . . ?
C5C C1C C2C F3C' 80.9(13) . . . . ?
C8C C1C C2C F1C 125.3(6) . . . . ?
C5C C1C C2C F1C -56.5(7) . . . . ?
C8C C1C C2C F2C' 27.8(11) . . . . ?
C5C C1C C2C F2C' -154.0(11) . . . . ?
C8C C1C C2C F2C -115.9(6) . . . . ?
C5C C1C C2C F2C 62.4(6) . . . . ?
C8C C1C C2C F3C 3.3(8) . . . . ?
C5C C1C C2C F3C -178.4(8) . . . . ?
C8C C1C C2C F1C' 143.5(11) . . . . ?
C5C C1C C2C F1C' -38.2(11) . . . . ?
C8C C3C C4C F5C' -53.3(17) . . . . ?
C7C C3C C4C F5C' 129.7(16) . . . . ?
C8C C3C C4C F5C 80.0(6) . . . . ?
C7C C3C C4C F5C -97.1(6) . . . . ?
C8C C3C C4C F6C' 175.0(19) . . . . ?
C7C C3C C4C F6C' -2.0(19) . . . . ?
C8C C3C C4C F4C -40.5(6) . . . . ?
C7C C3C C4C F4C 142.4(5) . . . . ?
C8C C3C C4C F6C -158.6(4) . . . . ?
C7C C3C C4C F6C 24.4(4) . . . . ?
C8C C3C C4C F4C' 64.0(12) . . . . ?
C7C C3C C4C F4C' -113.0(12) . . . . ?
C8C C1C C5C C6C -0.1(3) . . . . ?
C2C C1C C5C C6C -178.36(18) . . . . ?
C1C C5C C6C C7C -1.4(3) . . . . ?
C1C C5C C6C B1 -176.01(18) . . . . ?
C6G B1 C6C C5C 86.1(2) . . . . ?
C6A B1 C6C C5C -37.4(2) . . . . ?
C6E B1 C6C C5C -152.54(17) . . . . ?
C6G B1 C6C C7C -88.2(2) . . . . ?
C6A B1 C6C C7C 148.39(17) . . . . ?
C6E B1 C6C C7C 33.2(2) . . . . ?
C8C C3C C7C C6C -0.8(3) . . . . ?
C4C C3C C7C C6C 176.10(19) . . . . ?
C5C C6C C7C C3C 1.8(3) . . . . ?
B1 C6C C7C C3C 176.35(18) . . . . ?
C5C C1C C8C C3C 1.2(3) . . . . ?
C2C C1C C8C C3C 179.41(19) . . . . ?
C7C C3C C8C C1C -0.7(3) . . . . ?
C4C C3C C8C C1C -177.75(19) . . . . ?
C8E C1E C2E F1E -151.37(17) . . . . ?
C7E C1E C2E F1E 31.6(2) . . . . ?
C8E C1E C2E F3E -30.7(3) . . . . ?
C7E C1E C2E F3E 152.31(17) . . . . ?
C8E C1E C2E F2E 88.5(2) . . . . ?
C7E C1E C2E F2E -88.5(2) . . . . ?
C8E C3E C4E F5E' -117.0(14) . . . . ?
C5E C3E C4E F5E' 61.2(14) . . . . ?
C8E C3E C4E F6E' 14.4(15) . . . . ?
C5E C3E C4E F6E' -167.4(14) . . . . ?
C8E C3E C4E F4E 179.95(17) . . . . ?
C5E C3E C4E F4E -1.8(3) . . . . ?
C8E C3E C4E F6E 57.8(2) . . . . ?
C5E C3E C4E F6E -123.91(19) . . . . ?
C8E C3E C4E F5E -60.7(2) . . . . ?
C5E C3E C4E F5E 117.6(2) . . . . ?
C8E C3E C4E F4E' 127.4(11) . . . . ?
C5E C3E C4E F4E' -54.3(11) . . . . ?
C8E C3E C5E C6E -1.0(3) . . . . ?
C4E C3E C5E C6E -179.18(17) . . . . ?
C3E C5E C6E C7E 1.6(3) . . . . ?
C3E C5E C6E B1 174.56(17) . . . . ?
C6G B1 C6E C5E 148.49(17) . . . . ?
C6A B1 C6E C5E -88.3(2) . . . . ?
C6C B1 C6E C5E 31.1(2) . . . . ?
C6G B1 C6E C7E -38.9(2) . . . . ?
C6A B1 C6E C7E 84.3(2) . . . . ?
C6C B1 C6E C7E -156.34(17) . . . . ?
C8E C1E C7E C6E -0.2(3) . . . . ?
C2E C1E C7E C6E 176.79(17) . . . . ?
C5E C6E C7E C1E -1.0(3) . . . . ?
B1 C6E C7E C1E -174.18(17) . . . . ?
C5E C3E C8E C1E -0.4(3) . . . . ?
C4E C3E C8E C1E 177.88(17) . . . . ?
C7E C1E C8E C3E 0.9(3) . . . . ?
C2E C1E C8E C3E -176.08(17) . . . . ?
C7G C1G C2G F1G -141.69(17) . . . . ?
C8G C1G C2G F1G 39.8(2) . . . . ?
C7G C1G C2G F2G -21.3(2) . . . . ?
C8G C1G C2G F2G 160.21(16) . . . . ?
C7G C1G C2G F3G 98.3(2) . . . . ?
C8G C1G C2G F3G -80.2(2) . . . . ?
C8G C3G C4G F5G -81.7(2) . . . . ?
C5G C3G C4G F5G 95.7(2) . . . . ?
C8G C3G C4G F6G 157.44(16) . . . . ?
C5G C3G C4G F6G -25.1(2) . . . . ?
C8G C3G C4G F4G 37.4(2) . . . . ?
C5G C3G C4G F4G -145.14(17) . . . . ?
C8G C3G C5G C6G -1.8(3) . . . . ?
C4G C3G C5G C6G -179.23(17) . . . . ?
C3G C5G C6G C7G 2.1(3) . . . . ?
C3G C5G C6G B1 175.86(17) . . . . ?
C6A B1 C6G C5G 29.8(3) . . . . ?
C6C B1 C6G C5G -91.0(2) . . . . ?
C6E B1 C6G C5G 146.21(18) . . . . ?
C6A B1 C6G C7G -156.66(17) . . . . ?
C6C B1 C6G C7G 82.6(2) . . . . ?
C6E B1 C6G C7G -40.2(2) . . . . ?
C8G C1G C7G C6G -1.2(3) . . . . ?
C2G C1G C7G C6G -179.66(17) . . . . ?
C5G C6G C7G C1G -0.6(3) . . . . ?
B1 C6G C7G C1G -174.75(17) . . . . ?
C7G C1G C8G C3G 1.5(3) . . . . ?
C2G C1G C8G C3G 180.00(17) . . . . ?
C5G C3G C8G C1G -0.1(3) . . . . ?
C4G C3G C8G C1G 177.42(16) . . . . ?
C10' C9' N1' C1' -92.7(2) . . . . ?
C14' C9' N1' C1' 83.4(2) . . . . ?
C10' C9' N1' C4' 89.7(2) . . . . ?
C14' C9' N1' C4' -94.2(2) . . . . ?
C1' N1' C4' C7' 132.16(17) . . . . ?
C9' N1' C4' C7' -50.2(2) . . . . ?
C1' N1' C4' C8' -107.28(19) . . . . ?
C9' N1' C4' C8' 70.4(2) . . . . ?
C1' N1' C4' C3' 11.8(2) . . . . ?
C9' N1' C4' C3' -170.50(16) . . . . ?
C7' C4' C3' C2' -137.35(16) . . . . ?
C8' C4' C3' C2' 97.85(18) . . . . ?
N1' C4' C3' C2' -18.68(18) . . . . ?
C4' C3' C2' C1' 19.97(19) . . . . ?
C4' C3' C2' C5' 139.98(17) . . . . ?
C4' C3' C2' C6' -96.43(19) . . . . ?
C9' N1' C1' C2' -177.22(15) . . . . ?
C4' N1' C1' C2' 0.5(2) . . . . ?
C9' N1' C1' Cr1' 3.9(2) . . . . ?
C4' N1' C1' Cr1' -178.33(11) . . . . ?
C5' C2' C1' N1' -133.95(17) . . . . ?
C6' C2' C1' N1' 106.85(18) . . . . ?
C3' C2' C1' N1' -12.7(2) . . . . ?
C5' C2' C1' Cr1' 44.7(2) . . . . ?
C6' C2' C1' Cr1' -74.5(2) . . . . ?
C3' C2' C1' Cr1' 165.91(14) . . . . ?
C14' C9' C10' C11' 3.1(3) . . . . ?
N1' C9' C10' C11' 178.99(16) . . . . ?
C14' C9' C10' C15' -171.56(17) . . . . ?
N1' C9' C10' C15' 4.4(3) . . . . ?
C16' C15' C10' C11' 55.7(2) . . . . ?
C17' C15' C10' C11' -67.2(2) . . . . ?
C16' C15' C10' C9' -129.71(19) . . . . ?
C17' C15' C10' C9' 107.4(2) . . . . ?
C9' C10' C11' C12' -0.9(3) . . . . ?
C15' C10' C11' C12' 174.07(18) . . . . ?
C10' C11' C12' C13' -1.3(3) . . . . ?
C11' C12' C13' C14' 1.4(3) . . . . ?
C12' C13' C14' C9' 0.7(3) . . . . ?
C12' C13' C14' C18' -174.95(18) . . . . ?
C10' C9' C14' C13' -3.0(3) . . . . ?
N1' C9' C14' C13' -178.90(16) . . . . ?
C10' C9' C14' C18' 172.38(18) . . . . ?
N1' C9' C14' C18' -3.5(3) . . . . ?
C20' C18' C14' C13' -61.3(2) . . . . ?
C19' C18' C14' C13' 61.5(2) . . . . ?
C20' C18' C14' C9' 123.4(2) . . . . ?
C19' C18' C14' C9' -113.9(2) . . . . ?

_refine_diff_density_max         0.306
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.046

_shelxl_version_number           2014-3


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

data_CAAC-CrCl2_1
_database_code_depnum_ccdc_archive 'CCDC 1034607'
_audit_update_record             
;
2014-11-17 deposited with the CCDC.
2015-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H62 Cl2 Cr N2'
_chemical_formula_sum            'C40 H62 Cl2 Cr N2'
_chemical_formula_weight         693.81

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.958(3)
_cell_length_b                   10.973(2)
_cell_length_c                   22.073(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.91(2)
_cell_angle_gamma                90
_cell_volume                     3885.7(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.250
_cell_measurement_theta_max      26.350

_exptl_crystal_description       bloc
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.461
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7277
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS-2014/3

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Mo Microsource'
_diffrn_measurement_device_type  'Bruker Smart Apex II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36281
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.950
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3982
_reflns_number_gt                3517
_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       'APEX2 v2012.2-0'
_computing_cell_refinement       'SAINT V8.27B'
_computing_data_reduction        'SAINT V8.27B'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XSHELL in SHELXTL-97'
_computing_publication_material  'SHELXP in SHELXTL-97'

_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)+(0.0309P)²+4.0638P] 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         3982
_refine_ls_number_parameters     268
_refine_ls_number_restraints     233
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0727
_refine_ls_wR_factor_gt          0.0697
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.040
_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 0.0000 0.44981(3) 0.2500 0.01432(9) Uani 1 2 d S T P A .
Cl1 Cl 0.09611(2) 0.42570(3) 0.19513(2) 0.02078(9) Uani 1 1 d . . . . .
N1 N 0.12570(6) 0.52703(10) 0.38756(5) 0.0145(2) Uani 1 1 d D . . . .
C1 C 0.09326(7) 0.44219(12) 0.34496(6) 0.0150(3) Uani 1 1 d D . . . .
C2 C 0.1174(4) 0.3173(4) 0.3770(3) 0.0175(5) Uani 0.693(5) 1 d D U P A 1
C4 C 0.1585(3) 0.4805(5) 0.4574(2) 0.0186(4) Uani 0.693(5) 1 d D U P A 1
C3 C 0.13340(18) 0.34505(19) 0.44813(10) 0.0226(6) Uani 0.693(5) 1 d D U P A 1
H3A H 0.1787 0.2929 0.4753 0.027 Uiso 0.693(5) 1 calc R U P A 1
H3B H 0.0824 0.3302 0.4596 0.027 Uiso 0.693(5) 1 calc R U P A 1
C5 C 0.05339(17) 0.2142(3) 0.35262(17) 0.0257(6) Uani 0.693(5) 1 d D U P A 1
H5A H 0.0441 0.2004 0.3070 0.038 Uiso 0.693(5) 1 calc R U P A 1
H5B H 0.0007 0.2372 0.3588 0.038 Uiso 0.693(5) 1 calc R U P A 1
H5C H 0.0746 0.1393 0.3765 0.038 Uiso 0.693(5) 1 calc R U P A 1
C6 C 0.1976(2) 0.2781(4) 0.36282(19) 0.0224(8) Uani 0.693(5) 1 d D U P A 1
H6A H 0.1872 0.2792 0.3165 0.034 Uiso 0.693(5) 1 calc R U P A 1
H6B H 0.2133 0.1955 0.3792 0.034 Uiso 0.693(5) 1 calc R U P A 1
H6C H 0.2429 0.3347 0.3838 0.034 Uiso 0.693(5) 1 calc R U P A 1
C7 C 0.25181(14) 0.5008(3) 0.48999(11) 0.0254(6) Uani 0.693(5) 1 d D U P A 1
H7A H 0.2678 0.4723 0.5344 0.038 Uiso 0.693(5) 1 calc R U P A 1
H7B H 0.2645 0.5878 0.4894 0.038 Uiso 0.693(5) 1 calc R U P A 1
H7C H 0.2830 0.4551 0.4671 0.038 Uiso 0.693(5) 1 calc R U P A 1
C8 C 0.1124(2) 0.5465(3) 0.49704(17) 0.0258(7) Uani 0.693(5) 1 d D U P A 1
H8A H 0.1289 0.5115 0.5402 0.039 Uiso 0.693(5) 1 calc R U P A 1
H8B H 0.0521 0.5368 0.4765 0.039 Uiso 0.693(5) 1 calc R U P A 1
H8C H 0.1267 0.6333 0.4998 0.039 Uiso 0.693(5) 1 calc R U P A 1
C2' C 0.1260(8) 0.3214(10) 0.3806(6) 0.0175(5) Uani 0.307(5) 1 d D U P A 2
C4' C 0.1616(8) 0.4910(11) 0.4583(5) 0.0186(4) Uani 0.307(5) 1 d D U P A 2
C3' C 0.1819(4) 0.3596(4) 0.4477(2) 0.0185(12) Uani 0.307(5) 1 d D U P A 2
H3'A H 0.1714 0.3064 0.4805 0.022 Uiso 0.307(5) 1 calc R U P A 2
H3'B H 0.2413 0.3520 0.4511 0.022 Uiso 0.307(5) 1 calc R U P A 2
C5' C 0.0569(4) 0.2342(6) 0.3826(4) 0.0235(14) Uani 0.307(5) 1 d D U P A 2
H5'A H 0.0199 0.2187 0.3389 0.035 Uiso 0.307(5) 1 calc R U P A 2
H5'B H 0.0248 0.2707 0.4078 0.035 Uiso 0.307(5) 1 calc R U P A 2
H5'C H 0.0815 0.1573 0.4024 0.035 Uiso 0.307(5) 1 calc R U P A 2
C6' C 0.1769(5) 0.2624(9) 0.3420(4) 0.0226(17) Uani 0.307(5) 1 d D U P A 2
H6'A H 0.1393 0.2382 0.2997 0.034 Uiso 0.307(5) 1 calc R U P A 2
H6'B H 0.2059 0.1903 0.3648 0.034 Uiso 0.307(5) 1 calc R U P A 2
H6'C H 0.2178 0.3210 0.3368 0.034 Uiso 0.307(5) 1 calc R U P A 2
C7' C 0.2366(4) 0.5656(6) 0.4976(2) 0.0244(13) Uani 0.307(5) 1 d D U P A 2
H7'A H 0.2542 0.5383 0.5422 0.037 Uiso 0.307(5) 1 calc R U P A 2
H7'B H 0.2213 0.6520 0.4955 0.037 Uiso 0.307(5) 1 calc R U P A 2
H7'C H 0.2825 0.5546 0.4802 0.037 Uiso 0.307(5) 1 calc R U P A 2
C8' C 0.0913(5) 0.5031(7) 0.4869(4) 0.0243(15) Uani 0.307(5) 1 d D U P A 2
H8'A H 0.1085 0.4664 0.5297 0.036 Uiso 0.307(5) 1 calc R U P A 2
H8'B H 0.0415 0.4611 0.4593 0.036 Uiso 0.307(5) 1 calc R U P A 2
H8'C H 0.0785 0.5895 0.4900 0.036 Uiso 0.307(5) 1 calc R U P A 2
C9 C 0.13289(8) 0.65527(12) 0.37092(6) 0.0152(3) Uani 1 1 d . . . . .
C10 C 0.20672(8) 0.69035(12) 0.35857(6) 0.0171(3) Uani 1 1 d . . . . .
C11 C 0.21473(9) 0.81199(13) 0.34293(7) 0.0210(3) Uani 1 1 d . . . . .
H11 H 0.2637 0.8373 0.3344 0.025 Uiso 1 1 calc R U . . .
C12 C 0.15291(9) 0.89649(13) 0.33962(7) 0.0235(3) Uani 1 1 d . . . . .
H12 H 0.1596 0.9789 0.3291 0.028 Uiso 1 1 calc R U . . .
C13 C 0.08127(9) 0.86039(13) 0.35170(7) 0.0220(3) Uani 1 1 d . . . . .
H13 H 0.0393 0.9192 0.3495 0.026 Uiso 1 1 calc R U . . .
C14 C 0.06887(8) 0.73975(12) 0.36706(6) 0.0172(3) Uani 1 1 d . . . . .
C15 C 0.27750(8) 0.60378(12) 0.35970(7) 0.0187(3) Uani 1 1 d . . . . .
H15 H 0.2651 0.5223 0.3749 0.022 Uiso 1 1 calc R U . . .
C16 C 0.28487(9) 0.58793(14) 0.29248(7) 0.0245(3) Uani 1 1 d . . . . .
H16A H 0.3303 0.5311 0.2946 0.037 Uiso 1 1 calc R U . . .
H16B H 0.2966 0.6670 0.2766 0.037 Uiso 1 1 calc R U . . .
H16C H 0.2324 0.5556 0.2634 0.037 Uiso 1 1 calc R U . . .
C17 C 0.36143(9) 0.64852(15) 0.40590(8) 0.0275(3) Uani 1 1 d . . . . .
H17A H 0.4046 0.5876 0.4084 0.041 Uiso 1 1 calc R U . . .
H17B H 0.3566 0.6608 0.4485 0.041 Uiso 1 1 calc R U . . .
H17C H 0.3765 0.7257 0.3902 0.041 Uiso 1 1 calc R U . . .
C18 C -0.01524(8) 0.70814(12) 0.37417(7) 0.0186(3) Uani 1 1 d . . . . .
H18 H -0.0161 0.6189 0.3832 0.022 Uiso 1 1 calc R U . . .
C19 C -0.03119(9) 0.77891(14) 0.42944(7) 0.0252(3) Uani 1 1 d . . . . .
H19A H 0.0123 0.7589 0.4698 0.038 Uiso 1 1 calc R U . . .
H19B H -0.0858 0.7562 0.4323 0.038 Uiso 1 1 calc R U . . .
H19C H -0.0302 0.8666 0.4214 0.038 Uiso 1 1 calc R U . . .
C20 C -0.08552(9) 0.73618(14) 0.31162(7) 0.0242(3) Uani 1 1 d . . . . .
H20A H -0.1387 0.7077 0.3150 0.036 Uiso 1 1 calc R U . . .
H20B H -0.0744 0.6945 0.2760 0.036 Uiso 1 1 calc R U . . .
H20C H -0.0884 0.8243 0.3040 0.036 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 C1 2.1800(15) 2 ?
Cr1 C1 2.1801(15) . ?
Cr1 Cl1 2.3394(5) . ?
Cr1 Cl1 2.3395(5) 2 ?
N1 C1 1.3109(17) . ?
N1 C9 1.4693(17) . ?
N1 C4' 1.532(12) . ?
N1 C4 1.546(6) . ?
C1 C2 1.536(5) . ?
C1 C2' 1.549(12) . ?
C2 C3 1.534(6) . ?
C2 C5 1.540(5) . ?
C2 C6 1.552(6) . ?
C4 C7 1.527(6) . ?
C4 C8 1.531(6) . ?
C4 C3 1.542(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
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 . ?
C2' C5' 1.524(12) . ?
C2' C3' 1.536(12) . ?
C2' C6' 1.539(12) . ?
C4' C3' 1.518(13) . ?
C4' C7' 1.525(11) . ?
C4' C8' 1.525(12) . ?
C3' H3'A 0.9900 . ?
C3' H3'B 0.9900 . ?
C5' H5'A 0.9800 . ?
C5' H5'B 0.9800 . ?
C5' H5'C 0.9800 . ?
C6' H6'A 0.9800 . ?
C6' H6'B 0.9800 . ?
C6' H6'C 0.9800 . ?
C7' H7'A 0.9800 . ?
C7' H7'B 0.9800 . ?
C7' H7'C 0.9800 . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C9 C14 1.4091(18) . ?
C9 C10 1.4181(18) . ?
C10 C11 1.3964(19) . ?
C10 C15 1.5245(18) . ?
C11 C12 1.384(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.3992(19) . ?
C13 H13 0.9500 . ?
C14 C18 1.5246(18) . ?
C15 C17 1.5381(19) . ?
C15 C16 1.539(2) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.534(2) . ?
C18 C19 1.5422(19) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Cr1 C1 175.61(7) 2 . ?
C1 Cr1 Cl1 84.72(4) 2 . ?
C1 Cr1 Cl1 94.78(4) . . ?
C1 Cr1 Cl1 94.78(4) 2 2 ?
C1 Cr1 Cl1 84.72(4) . 2 ?
Cl1 Cr1 Cl1 167.01(2) . 2 ?
C1 N1 C9 123.39(11) . . ?
C1 N1 C4' 118.9(5) . . ?
C9 N1 C4' 117.7(5) . . ?
C1 N1 C4 114.4(2) . . ?
C9 N1 C4 122.2(2) . . ?
N1 C1 C2 108.4(2) . . ?
N1 C1 C2' 104.2(4) . . ?
N1 C1 Cr1 131.87(9) . . ?
C2 C1 Cr1 118.6(2) . . ?
C2' C1 Cr1 123.3(4) . . ?
C3 C2 C1 103.1(3) . . ?
C3 C2 C5 112.0(4) . . ?
C1 C2 C5 116.2(4) . . ?
C3 C2 C6 112.7(4) . . ?
C1 C2 C6 105.9(4) . . ?
C5 C2 C6 106.9(3) . . ?
C7 C4 C8 107.8(3) . . ?
C7 C4 C3 113.7(4) . . ?
C8 C4 C3 111.2(4) . . ?
C7 C4 N1 113.9(4) . . ?
C8 C4 N1 109.2(4) . . ?
C3 C4 N1 101.0(3) . . ?
C2 C3 C4 106.1(3) . . ?
C2 C3 H3A 110.5 . . ?
C4 C3 H3A 110.5 . . ?
C2 C3 H3B 110.5 . . ?
C4 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 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 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5' C2' C3' 112.5(8) . . ?
C5' C2' C6' 109.1(8) . . ?
C3' C2' C6' 111.6(9) . . ?
C5' C2' C1 113.5(9) . . ?
C3' C2' C1 105.3(7) . . ?
C6' C2' C1 104.6(8) . . ?
C3' C4' C7' 114.1(9) . . ?
C3' C4' C8' 113.1(9) . . ?
C7' C4' C8' 109.8(8) . . ?
C3' C4' N1 97.1(6) . . ?
C7' C4' N1 115.1(8) . . ?
C8' C4' N1 107.0(8) . . ?
C4' C3' C2' 107.9(7) . . ?
C4' C3' H3'A 110.1 . . ?
C2' C3' H3'A 110.1 . . ?
C4' C3' H3'B 110.1 . . ?
C2' C3' H3'B 110.1 . . ?
H3'A C3' H3'B 108.4 . . ?
C2' C5' H5'A 109.5 . . ?
C2' C5' H5'B 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
C2' C5' H5'C 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?
C2' C6' H6'A 109.5 . . ?
C2' C6' H6'B 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
C2' C6' H6'C 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
C4' C7' H7'A 109.5 . . ?
C4' C7' H7'B 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
C4' C7' H7'C 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
C4' C8' H8'A 109.5 . . ?
C4' C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
C4' C8' H8'C 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C14 C9 C10 121.38(12) . . ?
C14 C9 N1 121.35(11) . . ?
C10 C9 N1 117.26(11) . . ?
C11 C10 C9 118.02(12) . . ?
C11 C10 C15 117.42(12) . . ?
C9 C10 C15 124.55(12) . . ?
C12 C11 C10 121.39(13) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C13 C12 C11 119.72(13) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 121.86(13) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C9 117.63(12) . . ?
C13 C14 C18 117.34(12) . . ?
C9 C14 C18 124.92(12) . . ?
C10 C15 C17 111.49(12) . . ?
C10 C15 C16 111.36(11) . . ?
C17 C15 C16 109.18(11) . . ?
C10 C15 H15 108.2 . . ?
C17 C15 H15 108.2 . . ?
C16 C15 H15 108.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 C20 109.97(11) . . ?
C14 C18 C19 112.13(11) . . ?
C20 C18 C19 109.06(11) . . ?
C14 C18 H18 108.5 . . ?
C20 C18 H18 108.5 . . ?
C19 C18 H18 108.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C2_a 164.8(2) . . . . ?
C4' N1 C1 C2 -12.5(6) . . . . ?
C4 N1 C1 C2 -13.5(3) . . . . ?
C9 N1 C1 C2' 161.1(5) . . . . ?
C4' N1 C1 C2' -16.1(8) . . . . ?
C4 N1 C1 C2' -17.2(6) . . . . ?
C9 N1 C1 Cr1 -27.54(18) . . . . ?
C4' N1 C1 Cr1 155.2(6) . . . . ?
C4 N1 C1 Cr1 154.1(2) . . . . ?
N1 C1 C2 C3 24.6(4) . . . . ?
C2' C1 C2 C3 65(7) . . . . ?
Cr1 C1 C2 C3 -145.0(2) . . . . ?
N1 C1 C2 C5 147.5(3) . . . . ?
C2' C1 C2 C5 -172(7) . . . . ?
Cr1 C1 C2 C5 -22.1(5) . . . . ?
N1 C1 C2 C6 -94.0(3) . . . . ?
C2' C1 C2 C6 -54(7) . . . . ?
Cr1 C1 C2 C6 96.5(3) . . . . ?
C1 N1 C4 C7 119.0(3) . . . . ?
C9 N1 C4 C7 -59.4(4) . . . . ?
C4' N1 C4 C7 -49(9) . . . . ?
C1 N1 C4 C8 -120.5(3) . . . . ?
C9 N1 C4 C8 61.1(4) . . . . ?
C4' N1 C4 C8 71(9) . . . . ?
C1 N1 C4 C3 -3.3(4) . . . . ?
C9 N1 C4 C3 178.39(19) . . . . ?
C4' N1 C4 C3 -172(9) . . . . ?
C1 C2 C3 C4 -26.0(4) . . . . ?
C5 C2 C3 C4 -151.7(4) . . . . ?
C6 C2 C3 C4 87.8(4) . . . . ?
C7 C4 C3 C2 -103.9(4) . . . . ?
C8 C4 C3 C2 134.2(4) . . . . ?
N1 C4 C3 C2 18.5(4) . . . . ?
N1 C1 C2' C5' 122.2(7) . . . . ?
C2 C1 C2' C5' -18(6) . . . . ?
Cr1 C1 C2' C5' -50.0(10) . . . . ?
N1 C1 C2' C3' -1.2(8) . . . . ?
C2 C1 C2' C3' -142(7) . . . . ?
Cr1 C1 C2' C3' -173.5(4) . . . . ?
N1 C1 C2' C6' -119.0(6) . . . . ?
C2 C1 C2' C6' 101(7) . . . . ?
Cr1 C1 C2' C6' 68.8(9) . . . . ?
C1 N1 C4' C3' 25.9(8) . . . . ?
C9 N1 C4' C3' -151.5(4) . . . . ?
C4 N1 C4' C3' 38(8) . . . . ?
C1 N1 C4' C7' 146.8(6) . . . . ?
C9 N1 C4' C7' -30.6(10) . . . . ?
C4 N1 C4' C7' 159(9) . . . . ?
C1 N1 C4' C8' -91.0(8) . . . . ?
C9 N1 C4' C8' 91.6(7) . . . . ?
C4 N1 C4' C8' -79(9) . . . . ?
C7' C4' C3' C2' -144.8(8) . . . . ?
C8' C4' C3' C2' 88.8(10) . . . . ?
N1 C4' C3' C2' -23.2(9) . . . . ?
C5' C2' C3' C4' -107.2(9) . . . . ?
C6' C2' C3' C4' 129.9(9) . . . . ?
C1 C2' C3' C4' 17.0(10) . . . . ?
C1 N1 C9 C14 90.12(16) . . . . ?
C4' N1 C9 C14 -92.6(6) . . . . ?
C4 N1 C9 C14 -91.7(3) . . . . ?
C1 N1 C9 C10 -89.55(15) . . . . ?
C4' N1 C9 C10 87.7(6) . . . . ?
C4 N1 C9 C10 88.7(3) . . . . ?
C14 C9 C10 C11 0.57(19) . . . . ?
N1 C9 C10 C11 -179.75(12) . . . . ?
C14 C9 C10 C15 -178.00(12) . . . . ?
N1 C9 C10 C15 1.68(19) . . . . ?
C9 C10 C11 C12 0.2(2) . . . . ?
C15 C10 C11 C12 178.84(13) . . . . ?
C10 C11 C12 C13 -0.3(2) . . . . ?
C11 C12 C13 C14 -0.3(2) . . . . ?
C12 C13 C14 C9 1.0(2) . . . . ?
C12 C13 C14 C18 -175.22(13) . . . . ?
C10 C9 C14 C13 -1.13(19) . . . . ?
N1 C9 C14 C13 179.20(12) . . . . ?
C10 C9 C14 C18 174.77(12) . . . . ?
N1 C9 C14 C18 -4.9(2) . . . . ?
C11 C10 C15 C17 56.72(17) . . . . ?
C9 C10 C15 C17 -124.70(14) . . . . ?
C11 C10 C15 C16 -65.49(16) . . . . ?
C9 C10 C15 C16 113.09(15) . . . . ?
C13 C14 C18 C20 58.95(16) . . . . ?
C9 C14 C18 C20 -116.96(14) . . . . ?
C13 C14 C18 C19 -62.57(16) . . . . ?
C9 C14 C18 C19 121.52(14) . . . . ?

_refine_diff_density_max         0.301
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.041

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_CAAC-CrCl_1
_database_code_depnum_ccdc_archive 'CCDC 1034608'
_audit_update_record             
;
2014-11-17 deposited with the CCDC.
2015-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H70 Cl Cr N2'
_chemical_formula_sum            'C47 H70 Cl Cr N2'
_chemical_formula_weight         750.50

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.636(2)
_cell_length_b                   12.053(2)
_cell_length_c                   19.940(3)
_cell_angle_alpha                102.29(2)
_cell_angle_beta                 95.37(2)
_cell_angle_gamma                106.71(2)
_cell_volume                     2137.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.238
_cell_measurement_theta_max      26.308

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             814
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.363
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7172
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS-2014/3

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Mo Microsource'
_diffrn_measurement_device_type  'Bruker Smart Apex II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71070
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.060
_diffrn_reflns_theta_max         26.362
_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             8692
_reflns_number_gt                7102
_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       'APEX2 v2012.2-0'
_computing_cell_refinement       'SAINT V8.27B'
_computing_data_reduction        'SAINT V8.27B'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XSHELL in SHELXTL-97'
_computing_publication_material  'SHELXP in SHELXTL-97'

_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)+(0.0248P)²+1.4360P] 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         8692
_refine_ls_number_parameters     477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0752
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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 0.91228(3) 0.00336(2) 0.21875(2) 0.01422(7) Uani 1 1 d . . . . .
Cl1 Cl 1.16080(5) 0.08890(4) 0.20857(2) 0.02667(11) Uani 1 1 d . . . . .
N1' N 0.77027(14) 0.17333(11) 0.31366(6) 0.0117(3) Uani 1 1 d . . . . .
N1 N 0.75822(14) -0.26913(11) 0.13759(7) 0.0135(3) Uani 1 1 d . . . . .
C1' C 0.82143(16) 0.13825(13) 0.25569(8) 0.0131(3) Uani 1 1 d . . . . .
C1 C 0.84420(17) -0.18316(14) 0.19140(8) 0.0139(3) Uani 1 1 d . . . . .
C2' C 0.80268(17) 0.22082(14) 0.20889(8) 0.0155(3) Uani 1 1 d . . . . .
C2 C 0.89960(18) -0.24559(14) 0.24272(8) 0.0171(3) Uani 1 1 d . . . . .
C3' C 0.69033(18) 0.27698(15) 0.23902(8) 0.0176(3) Uani 1 1 d . . . . .
H3'A H 0.7126 0.3604 0.2347 0.021 Uiso 1 1 calc R U . . .
H3'B H 0.5898 0.2306 0.2139 0.021 Uiso 1 1 calc R U . . .
C2T C 0.34944(19) 0.53283(14) 0.33772(9) 0.0202(4) Uani 1 1 d . . . . .
C3 C 0.79148(19) -0.37387(15) 0.22151(9) 0.0209(4) Uani 1 1 d . . . . .
H3A H 0.8432 -0.4319 0.2279 0.025 Uiso 1 1 calc R U . . .
H3B H 0.7125 -0.3814 0.2502 0.025 Uiso 1 1 calc R U . . .
C4 C 0.72685(19) -0.39776(14) 0.14436(9) 0.0181(3) Uani 1 1 d . . . . .
C4' C 0.70255(17) 0.27425(14) 0.31586(8) 0.0148(3) Uani 1 1 d . . . . .
C5' C 0.75382(19) 0.15469(15) 0.13171(8) 0.0208(4) Uani 1 1 d . . . . .
H5'A H 0.7507 0.2124 0.1041 0.031 Uiso 1 1 calc R U . . .
H5'B H 0.6558 0.0962 0.1252 0.031 Uiso 1 1 calc R U . . .
H5'C H 0.8236 0.1132 0.1166 0.031 Uiso 1 1 calc R U . . .
C4T C 0.4478(2) 0.65012(16) 0.45626(9) 0.0254(4) Uani 1 1 d . . . . .
H4T H 0.5218 0.6739 0.4961 0.030 Uiso 1 1 calc R U . . .
C3T C 0.45667(19) 0.56936(16) 0.39693(9) 0.0242(4) Uani 1 1 d . . . . .
H3T H 0.5370 0.5386 0.3967 0.029 Uiso 1 1 calc R U . . .
C5 C 0.9069(2) -0.18362(16) 0.31918(8) 0.0232(4) Uani 1 1 d . . . . .
H5A H 0.9445 -0.2268 0.3492 0.035 Uiso 1 1 calc R U . . .
H5B H 0.8084 -0.1835 0.3276 0.035 Uiso 1 1 calc R U . . .
H5C H 0.9726 -0.1010 0.3296 0.035 Uiso 1 1 calc R U . . .
C6' C 0.95512(18) 0.31392(15) 0.21635(9) 0.0191(4) Uani 1 1 d . . . . .
H6'A H 0.9474 0.3719 0.1895 0.029 Uiso 1 1 calc R U . . .
H6'B H 1.0240 0.2733 0.1987 0.029 Uiso 1 1 calc R U . . .
H6'C H 0.9909 0.3558 0.2655 0.029 Uiso 1 1 calc R U . . .
C5T C 0.3316(2) 0.69619(15) 0.45760(9) 0.0240(4) Uani 1 1 d . . . . .
H5T H 0.3259 0.7518 0.4981 0.029 Uiso 1 1 calc R U . . .
C6 C 1.05693(18) -0.24122(16) 0.23066(9) 0.0221(4) Uani 1 1 d . . . . .
H6A H 1.0996 -0.2762 0.2641 0.033 Uiso 1 1 calc R U . . .
H6B H 1.1174 -0.1579 0.2370 0.033 Uiso 1 1 calc R U . . .
H6C H 1.0535 -0.2868 0.1832 0.033 Uiso 1 1 calc R U . . .
C8' C 0.55295(18) 0.24518(15) 0.33926(9) 0.0185(3) Uani 1 1 d . . . . .
H8'A H 0.5164 0.3137 0.3422 0.028 Uiso 1 1 calc R U . . .
H8'B H 0.5624 0.2280 0.3850 0.028 Uiso 1 1 calc R U . . .
H8'C H 0.4838 0.1751 0.3055 0.028 Uiso 1 1 calc R U . . .
C7T C 0.23316(19) 0.58012(15) 0.34023(9) 0.0215(4) Uani 1 1 d . . . . .
H7T H 0.1587 0.5567 0.3005 0.026 Uiso 1 1 calc R U . . .
C7' C 0.80325(18) 0.39107(14) 0.36600(9) 0.0190(4) Uani 1 1 d . . . . .
H7'A H 0.7605 0.4554 0.3648 0.028 Uiso 1 1 calc R U . . .
H7'B H 0.9002 0.4121 0.3518 0.028 Uiso 1 1 calc R U . . .
H7'C H 0.8133 0.3802 0.4134 0.028 Uiso 1 1 calc R U . . .
C6T C 0.2240(2) 0.66032(15) 0.39930(9) 0.0235(4) Uani 1 1 d . . . . .
H6T H 0.1435 0.6909 0.3999 0.028 Uiso 1 1 calc R U . . .
C12' C 0.82746(18) 0.04463(14) 0.49350(8) 0.0169(3) Uani 1 1 d . . . . .
H12' H 0.8391 0.0182 0.5347 0.020 Uiso 1 1 calc R U . . .
C11' C 0.94125(17) 0.13190(14) 0.47914(8) 0.0157(3) Uani 1 1 d . . . . .
H11' H 1.0320 0.1635 0.5104 0.019 Uiso 1 1 calc R U . . .
C8 C 0.8014(2) -0.46845(15) 0.09486(9) 0.0246(4) Uani 1 1 d . . . . .
H8A H 0.7772 -0.5505 0.1002 0.037 Uiso 1 1 calc R U . . .
H8B H 0.9081 -0.4300 0.1059 0.037 Uiso 1 1 calc R U . . .
H8C H 0.7666 -0.4701 0.0468 0.037 Uiso 1 1 calc R U . . .
C9 C 0.70375(17) -0.24103(14) 0.07465(8) 0.0149(3) Uani 1 1 d . . . . .
C9' C 0.79041(17) 0.12706(13) 0.37451(8) 0.0118(3) Uani 1 1 d . . . . .
C17' C 1.11685(19) 0.37836(15) 0.47003(9) 0.0216(4) Uani 1 1 d . . . . .
H17A H 1.1943 0.4404 0.4581 0.032 Uiso 1 1 calc R U . . .
H17B H 1.1564 0.3566 0.5107 0.032 Uiso 1 1 calc R U . . .
H17C H 1.0354 0.4088 0.4808 0.032 Uiso 1 1 calc R U . . .
C12 C 0.6041(2) -0.18249(17) -0.04486(9) 0.0263(4) Uani 1 1 d . . . . .
H12 H 0.5694 -0.1636 -0.0858 0.032 Uiso 1 1 calc R U . . .
C11 C 0.51948(19) -0.19262(17) 0.00704(9) 0.0249(4) Uani 1 1 d . . . . .
H11 H 0.4269 -0.1797 0.0014 0.030 Uiso 1 1 calc R U . . .
C10 C 0.56642(18) -0.22140(15) 0.06758(8) 0.0182(3) Uani 1 1 d . . . . .
C10' C 0.92642(17) 0.17473(13) 0.42015(8) 0.0133(3) Uani 1 1 d . . . . .
C15 C 0.46817(18) -0.22512(15) 0.12326(9) 0.0192(4) Uani 1 1 d . . . . .
H15 H 0.5172 -0.2461 0.1631 0.023 Uiso 1 1 calc R U . . .
C15' C 1.06127(17) 0.26773(14) 0.40827(8) 0.0152(3) Uani 1 1 d . . . . .
H15' H 1.0332 0.2935 0.3659 0.018 Uiso 1 1 calc R U . . .
C14 C 0.79293(18) -0.22895(14) 0.02262(8) 0.0169(3) Uani 1 1 d . . . . .
C14' C 0.67486(17) 0.03502(13) 0.38711(8) 0.0139(3) Uani 1 1 d . . . . .
C13 C 0.73983(19) -0.20010(15) -0.03679(9) 0.0222(4) Uani 1 1 d . . . . .
H13 H 0.7981 -0.1924 -0.0724 0.027 Uiso 1 1 calc R U . . .
C17 C 0.31717(19) -0.32056(17) 0.09636(10) 0.0285(4) Uani 1 1 d . . . . .
H17D H 0.2641 -0.3304 0.1354 0.043 Uiso 1 1 calc R U . . .
H17E H 0.3302 -0.3968 0.0742 0.043 Uiso 1 1 calc R U . . .
H17F H 0.2608 -0.2954 0.0624 0.043 Uiso 1 1 calc R U . . .
C18 C 0.94721(18) -0.23988(14) 0.02845(8) 0.0176(3) Uani 1 1 d . . . . .
H18 H 0.9682 -0.2639 0.0723 0.021 Uiso 1 1 calc R U . . .
C18' C 0.52938(17) -0.02847(14) 0.33787(8) 0.0159(3) Uani 1 1 d . . . . .
H18' H 0.5276 0.0114 0.2988 0.019 Uiso 1 1 calc R U . . .
C16 C 0.44777(19) -0.10253(16) 0.15077(9) 0.0231(4) Uani 1 1 d . . . . .
H16A H 0.3757 -0.1098 0.1825 0.035 Uiso 1 1 calc R U . . .
H16B H 0.4127 -0.0749 0.1116 0.035 Uiso 1 1 calc R U . . .
H16C H 0.5419 -0.0447 0.1757 0.035 Uiso 1 1 calc R U . . .
C16' C 1.18523(18) 0.21330(15) 0.39558(9) 0.0205(4) Uani 1 1 d . . . . .
H16D H 1.1503 0.1435 0.3555 0.031 Uiso 1 1 calc R U . . .
H16E H 1.2152 0.1887 0.4369 0.031 Uiso 1 1 calc R U . . .
H16F H 1.2693 0.2730 0.3862 0.031 Uiso 1 1 calc R U . . .
C20 C 0.9594(2) -0.33622(15) -0.03318(9) 0.0234(4) Uani 1 1 d . . . . .
H20A H 1.0576 -0.3446 -0.0268 0.035 Uiso 1 1 calc R U . . .
H20B H 0.9428 -0.3126 -0.0766 0.035 Uiso 1 1 calc R U . . .
H20C H 0.8854 -0.4128 -0.0354 0.035 Uiso 1 1 calc R U . . .
C1T C 0.3573(2) 0.44546(16) 0.27274(9) 0.0269(4) Uani 1 1 d . . . . .
H1TA H 0.3125 0.4633 0.2318 0.040 Uiso 1 1 calc R U . . .
H1TB H 0.3042 0.3638 0.2745 0.040 Uiso 1 1 calc R U . . .
H1TC H 0.4603 0.4526 0.2697 0.040 Uiso 1 1 calc R U . . .
C20' C 0.51595(19) -0.16006(14) 0.30725(9) 0.0206(4) Uani 1 1 d . . . . .
H20D H 0.4209 -0.2006 0.2767 0.031 Uiso 1 1 calc R U . . .
H20E H 0.5230 -0.1994 0.3451 0.031 Uiso 1 1 calc R U . . .
H20F H 0.5953 -0.1641 0.2804 0.031 Uiso 1 1 calc R U . . .
C19 C 1.06172(19) -0.11957(15) 0.03223(9) 0.0217(4) Uani 1 1 d . . . . .
H19A H 1.1600 -0.1283 0.0360 0.033 Uiso 1 1 calc R U . . .
H19B H 1.0570 -0.0598 0.0731 0.033 Uiso 1 1 calc R U . . .
H19C H 1.0415 -0.0936 -0.0100 0.033 Uiso 1 1 calc R U . . .
C19' C 0.39722(18) -0.02227(15) 0.37431(9) 0.0213(4) Uani 1 1 d . . . . .
H19D H 0.3077 -0.0504 0.3395 0.032 Uiso 1 1 calc R U . . .
H19E H 0.4126 0.0606 0.3996 0.032 Uiso 1 1 calc R U . . .
H19F H 0.3870 -0.0731 0.4071 0.032 Uiso 1 1 calc R U . . .
C13' C 0.69629(18) -0.00386(14) 0.44717(8) 0.0165(3) Uani 1 1 d . . . . .
H13' H 0.6191 -0.0651 0.4565 0.020 Uiso 1 1 calc R U . . .
C7 C 0.5627(2) -0.46614(15) 0.12859(10) 0.0255(4) Uani 1 1 d . . . . .
H7A H 0.5469 -0.5474 0.1343 0.038 Uiso 1 1 calc R U . . .
H7B H 0.5239 -0.4701 0.0806 0.038 Uiso 1 1 calc R U . . .
H7C H 0.5120 -0.4248 0.1607 0.038 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 C1 2.0844(16) . ?
Cr1 C1' 2.0931(16) . ?
Cr1 Cl1 2.3662(8) . ?
N1' C1' 1.3329(19) . ?
N1' C9' 1.458(2) . ?
N1' C4' 1.5318(19) . ?
N1 C1 1.333(2) . ?
N1 C9 1.458(2) . ?
N1 C4 1.530(2) . ?
C1' C2' 1.537(2) . ?
C1 C2 1.535(2) . ?
C2' C5' 1.533(2) . ?
C2' C3' 1.537(2) . ?
C2' C6' 1.543(2) . ?
C2 C5 1.534(2) . ?
C2 C3 1.539(2) . ?
C2 C6 1.545(2) . ?
C3' C4' 1.534(2) . ?
C3' H3'A 0.9900 . ?
C3' H3'B 0.9900 . ?
C2T C3T 1.394(2) . ?
C2T C7T 1.396(2) . ?
C2T C1T 1.509(2) . ?
C3 C4 1.538(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C7 1.525(2) . ?
C4 C8 1.531(2) . ?
C4' C8' 1.524(2) . ?
C4' C7' 1.535(2) . ?
C5' H5'A 0.9800 . ?
C5' H5'B 0.9800 . ?
C5' H5'C 0.9800 . ?
C4T C5T 1.385(3) . ?
C4T C3T 1.390(2) . ?
C4T H4T 0.9500 . ?
C3T H3T 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6' H6'A 0.9800 . ?
C6' H6'B 0.9800 . ?
C6' H6'C 0.9800 . ?
C5T C6T 1.384(3) . ?
C5T H5T 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C7T C6T 1.383(2) . ?
C7T H7T 0.9500 . ?
C7' H7'A 0.9800 . ?
C7' H7'B 0.9800 . ?
C7' H7'C 0.9800 . ?
C6T H6T 0.9500 . ?
C12' C11' 1.384(2) . ?
C12' C13' 1.385(2) . ?
C12' H12' 0.9500 . ?
C11' C10' 1.393(2) . ?
C11' H11' 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.409(2) . ?
C9 C14 1.413(2) . ?
C9' C14' 1.412(2) . ?
C9' C10' 1.413(2) . ?
C17' C15' 1.532(2) . ?
C17' H17A 0.9800 . ?
C17' H17B 0.9800 . ?
C17' H17C 0.9800 . ?
C12 C11 1.380(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C11 C10 1.396(2) . ?
C11 H11 0.9500 . ?
C10 C15 1.525(2) . ?
C10' C15' 1.528(2) . ?
C15 C17 1.535(2) . ?
C15 C16 1.538(2) . ?
C15 H15 1.0000 . ?
C15' C16' 1.536(2) . ?
C15' H15' 1.0000 . ?
C14 C13 1.397(2) . ?
C14 C18 1.526(2) . ?
C14' C13' 1.395(2) . ?
C14' C18' 1.523(2) . ?
C13 H13 0.9500 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C18 C19 1.531(2) . ?
C18 C20 1.539(2) . ?
C18 H18 1.0000 . ?
C18' C20' 1.536(2) . ?
C18' C19' 1.536(2) . ?
C18' H18' 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C1T H1TA 0.9800 . ?
C1T H1TB 0.9800 . ?
C1T H1TC 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C13' H13' 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Cr1 C1' 137.17(6) . . ?
C1 Cr1 Cl1 112.70(5) . . ?
C1' Cr1 Cl1 110.11(5) . . ?
C1' N1' C9' 122.04(12) . . ?
C1' N1' C4' 116.40(13) . . ?
C9' N1' C4' 121.28(12) . . ?
C1 N1 C9 121.14(13) . . ?
C1 N1 C4 116.45(13) . . ?
C9 N1 C4 122.34(12) . . ?
N1' C1' C2' 106.74(13) . . ?
N1' C1' Cr1 134.91(12) . . ?
C2' C1' Cr1 118.34(10) . . ?
N1 C1 C2 106.87(13) . . ?
N1 C1 Cr1 135.58(12) . . ?
C2 C1 Cr1 117.55(11) . . ?
C5' C2' C3' 112.89(14) . . ?
C5' C2' C1' 113.03(13) . . ?
C3' C2' C1' 104.13(12) . . ?
C5' C2' C6' 107.61(13) . . ?
C3' C2' C6' 112.58(13) . . ?
C1' C2' C6' 106.49(13) . . ?
C5 C2 C1 113.40(13) . . ?
C5 C2 C3 112.36(14) . . ?
C1 C2 C3 104.13(13) . . ?
C5 C2 C6 108.21(14) . . ?
C1 C2 C6 106.18(13) . . ?
C3 C2 C6 112.44(14) . . ?
C4' C3' C2' 106.51(13) . . ?
C4' C3' H3'A 110.4 . . ?
C2' C3' H3'A 110.4 . . ?
C4' C3' H3'B 110.4 . . ?
C2' C3' H3'B 110.4 . . ?
H3'A C3' H3'B 108.6 . . ?
C3T C2T C7T 117.67(16) . . ?
C3T C2T C1T 121.81(16) . . ?
C7T C2T C1T 120.51(16) . . ?
C4 C3 C2 106.56(13) . . ?
C4 C3 H3A 110.4 . . ?
C2 C3 H3A 110.4 . . ?
C4 C3 H3B 110.4 . . ?
C2 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
C7 C4 N1 111.83(14) . . ?
C7 C4 C8 107.34(14) . . ?
N1 C4 C8 112.03(13) . . ?
C7 C4 C3 112.36(14) . . ?
N1 C4 C3 100.05(12) . . ?
C8 C4 C3 113.25(14) . . ?
C8' C4' N1' 112.41(12) . . ?
C8' C4' C3' 111.95(13) . . ?
N1' C4' C3' 99.81(12) . . ?
C8' C4' C7' 107.85(13) . . ?
N1' C4' C7' 110.75(12) . . ?
C3' C4' C7' 114.03(13) . . ?
C2' C5' H5'A 109.5 . . ?
C2' C5' H5'B 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
C2' C5' H5'C 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?
C5T C4T C3T 120.39(17) . . ?
C5T C4T H4T 119.8 . . ?
C3T C4T H4T 119.8 . . ?
C4T C3T C2T 121.00(16) . . ?
C4T C3T H3T 119.5 . . ?
C2T C3T H3T 119.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2' C6' H6'A 109.5 . . ?
C2' C6' H6'B 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
C2' C6' H6'C 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
C6T C5T C4T 119.23(16) . . ?
C6T C5T H5T 120.4 . . ?
C4T C5T H5T 120.4 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4' C8' H8'A 109.5 . . ?
C4' C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
C4' C8' H8'C 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C6T C7T C2T 121.37(16) . . ?
C6T C7T H7T 119.3 . . ?
C2T C7T H7T 119.3 . . ?
C4' C7' H7'A 109.5 . . ?
C4' C7' H7'B 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
C4' C7' H7'C 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
C7T C6T C5T 120.33(17) . . ?
C7T C6T H6T 119.8 . . ?
C5T C6T H6T 119.8 . . ?
C11' C12' C13' 119.27(15) . . ?
C11' C12' H12' 120.4 . . ?
C13' C12' H12' 120.4 . . ?
C12' C11' C10' 121.79(15) . . ?
C12' C11' H11' 119.1 . . ?
C10' C11' H11' 119.1 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 120.82(15) . . ?
C10 C9 N1 120.00(14) . . ?
C14 C9 N1 119.13(14) . . ?
C14' C9' C10' 120.66(14) . . ?
C14' C9' N1' 119.98(13) . . ?
C10' C9' N1' 119.36(13) . . ?
C15' C17' H17A 109.5 . . ?
C15' C17' H17B 109.5 . . ?
H17A C17' H17B 109.5 . . ?
C15' C17' H17C 109.5 . . ?
H17A C17' H17C 109.5 . . ?
H17B C17' H17C 109.5 . . ?
C11 C12 C13 119.50(16) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C11 C10 121.75(16) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C10 C9 118.19(15) . . ?
C11 C10 C15 117.80(15) . . ?
C9 C10 C15 123.97(15) . . ?
C11' C10' C9' 118.26(14) . . ?
C11' C10' C15' 117.16(14) . . ?
C9' C10' C15' 124.55(14) . . ?
C10 C15 C17 111.88(14) . . ?
C10 C15 C16 111.35(14) . . ?
C17 C15 C16 109.46(14) . . ?
C10 C15 H15 108.0 . . ?
C17 C15 H15 108.0 . . ?
C16 C15 H15 108.0 . . ?
C10' C15' C17' 111.64(13) . . ?
C10' C15' C16' 110.50(13) . . ?
C17' C15' C16' 109.48(13) . . ?
C10' C15' H15' 108.4 . . ?
C17' C15' H15' 108.4 . . ?
C16' C15' H15' 108.4 . . ?
C13 C14 C9 118.28(15) . . ?
C13 C14 C18 117.49(15) . . ?
C9 C14 C18 124.17(15) . . ?
C13' C14' C9' 118.33(14) . . ?
C13' C14' C18' 117.38(14) . . ?
C9' C14' C18' 124.25(14) . . ?
C12 C13 C14 121.45(16) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C17 H17D 109.5 . . ?
C15 C17 H17E 109.5 . . ?
H17D C17 H17E 109.5 . . ?
C15 C17 H17F 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C14 C18 C19 110.66(14) . . ?
C14 C18 C20 111.19(14) . . ?
C19 C18 C20 109.94(14) . . ?
C14 C18 H18 108.3 . . ?
C19 C18 H18 108.3 . . ?
C20 C18 H18 108.3 . . ?
C14' C18' C20' 110.09(13) . . ?
C14' C18' C19' 112.01(13) . . ?
C20' C18' C19' 109.41(13) . . ?
C14' C18' H18' 108.4 . . ?
C20' C18' H18' 108.4 . . ?
C19' C18' H18' 108.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15' C16' H16D 109.5 . . ?
C15' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C15' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2T C1T H1TA 109.5 . . ?
C2T C1T H1TB 109.5 . . ?
H1TA C1T H1TB 109.5 . . ?
C2T C1T H1TC 109.5 . . ?
H1TA C1T H1TC 109.5 . . ?
H1TB C1T H1TC 109.5 . . ?
C18' C20' H20D 109.5 . . ?
C18' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C18' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18' C19' H19D 109.5 . . ?
C18' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C18' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C12' C13' C14' 121.62(15) . . ?
C12' C13' H13' 119.2 . . ?
C14' C13' H13' 119.2 . . ?
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 . . ?

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
C9' N1' C1' C2' -170.59(13) . . . . ?
C4' N1' C1' C2' 3.47(17) . . . . ?
C9' N1' C1' Cr1 10.1(2) . . . . ?
C4' N1' C1' Cr1 -175.80(11) . . . . ?
C9 N1 C1 C2 -171.24(13) . . . . ?
C4 N1 C1 C2 5.87(17) . . . . ?
C9 N1 C1 Cr1 9.4(2) . . . . ?
C4 N1 C1 Cr1 -173.49(12) . . . . ?
N1' C1' C2' C5' -140.74(14) . . . . ?
Cr1 C1' C2' C5' 38.68(17) . . . . ?
N1' C1' C2' C3' -17.86(16) . . . . ?
Cr1 C1' C2' C3' 161.56(10) . . . . ?
N1' C1' C2' C6' 101.32(14) . . . . ?
Cr1 C1' C2' C6' -79.26(14) . . . . ?
N1 C1 C2 C5 -141.30(14) . . . . ?
Cr1 C1 C2 C5 38.20(17) . . . . ?
N1 C1 C2 C3 -18.85(16) . . . . ?
Cr1 C1 C2 C3 160.64(10) . . . . ?
N1 C1 C2 C6 100.02(15) . . . . ?
Cr1 C1 C2 C6 -80.49(14) . . . . ?
C5' C2' C3' C4' 148.48(14) . . . . ?
C1' C2' C3' C4' 25.51(16) . . . . ?
C6' C2' C3' C4' -89.43(16) . . . . ?
C5 C2 C3 C4 147.92(14) . . . . ?
C1 C2 C3 C4 24.80(16) . . . . ?
C6 C2 C3 C4 -89.71(16) . . . . ?
C1 N1 C4 C7 128.69(15) . . . . ?
C9 N1 C4 C7 -54.24(19) . . . . ?
C1 N1 C4 C8 -110.74(16) . . . . ?
C9 N1 C4 C8 66.32(19) . . . . ?
C1 N1 C4 C3 9.53(17) . . . . ?
C9 N1 C4 C3 -173.40(13) . . . . ?
C2 C3 C4 C7 -139.40(14) . . . . ?
C2 C3 C4 N1 -20.63(15) . . . . ?
C2 C3 C4 C8 98.76(16) . . . . ?
C1' N1' C4' C8' 131.04(14) . . . . ?
C9' N1' C4' C8' -54.85(18) . . . . ?
C1' N1' C4' C3' 12.25(16) . . . . ?
C9' N1' C4' C3' -173.64(13) . . . . ?
C1' N1' C4' C7' -108.25(15) . . . . ?
C9' N1' C4' C7' 65.86(17) . . . . ?
C2' C3' C4' C8' -141.59(13) . . . . ?
C2' C3' C4' N1' -22.46(15) . . . . ?
C2' C3' C4' C7' 95.62(15) . . . . ?
C5T C4T C3T C2T -0.1(3) . . . . ?
C7T C2T C3T C4T 0.0(3) . . . . ?
C1T C2T C3T C4T 179.86(17) . . . . ?
C3T C4T C5T C6T 0.4(3) . . . . ?
C3T C2T C7T C6T -0.1(3) . . . . ?
C1T C2T C7T C6T -179.99(16) . . . . ?
C2T C7T C6T C5T 0.4(3) . . . . ?
C4T C5T C6T C7T -0.5(3) . . . . ?
C13' C12' C11' C10' 1.7(2) . . . . ?
C1 N1 C9 C10 -92.38(18) . . . . ?
C4 N1 C9 C10 90.69(18) . . . . ?
C1 N1 C9 C14 85.00(18) . . . . ?
C4 N1 C9 C14 -91.94(18) . . . . ?
C1' N1' C9' C14' -99.65(17) . . . . ?
C4' N1' C9' C14' 86.57(17) . . . . ?
C1' N1' C9' C10' 79.98(18) . . . . ?
C4' N1' C9' C10' -93.79(16) . . . . ?
C13 C12 C11 C10 -0.6(3) . . . . ?
C12 C11 C10 C9 -0.4(3) . . . . ?
C12 C11 C10 C15 177.37(16) . . . . ?
C14 C9 C10 C11 1.5(2) . . . . ?
N1 C9 C10 C11 178.87(14) . . . . ?
C14 C9 C10 C15 -176.09(15) . . . . ?
N1 C9 C10 C15 1.2(2) . . . . ?
C12' C11' C10' C9' 0.3(2) . . . . ?
C12' C11' C10' C15' -177.77(14) . . . . ?
C14' C9' C10' C11' -2.5(2) . . . . ?
N1' C9' C10' C11' 177.86(13) . . . . ?
C14' C9' C10' C15' 175.40(13) . . . . ?
N1' C9' C10' C15' -4.2(2) . . . . ?
C11 C10 C15 C17 61.8(2) . . . . ?
C9 C10 C15 C17 -120.56(18) . . . . ?
C11 C10 C15 C16 -61.1(2) . . . . ?
C9 C10 C15 C16 116.58(18) . . . . ?
C11' C10' C15' C17' -57.56(18) . . . . ?
C9' C10' C15' C17' 124.51(16) . . . . ?
C11' C10' C15' C16' 64.54(18) . . . . ?
C9' C10' C15' C16' -113.39(16) . . . . ?
C10 C9 C14 C13 -1.6(2) . . . . ?
N1 C9 C14 C13 -178.97(14) . . . . ?
C10 C9 C14 C18 175.49(15) . . . . ?
N1 C9 C14 C18 -1.9(2) . . . . ?
C10' C9' C14' C13' 2.7(2) . . . . ?
N1' C9' C14' C13' -177.67(13) . . . . ?
C10' C9' C14' C18' -174.88(13) . . . . ?
N1' C9' C14' C18' 4.8(2) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C9 C14 C13 C12 0.6(2) . . . . ?
C18 C14 C13 C12 -176.74(16) . . . . ?
C13 C14 C18 C19 63.66(19) . . . . ?
C9 C14 C18 C19 -113.48(17) . . . . ?
C13 C14 C18 C20 -58.8(2) . . . . ?
C9 C14 C18 C20 124.04(17) . . . . ?
C13' C14' C18' C20' -64.46(18) . . . . ?
C9' C14' C18' C20' 113.14(16) . . . . ?
C13' C14' C18' C19' 57.51(19) . . . . ?
C9' C14' C18' C19' -124.89(16) . . . . ?
C11' C12' C13' C14' -1.5(2) . . . . ?
C9' C14' C13' C12' -0.7(2) . . . . ?
C18' C14' C13' C12' 177.05(14) . . . . ?

_refine_diff_density_max         0.307
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.048

_shelxl_version_number           2014-3

