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

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

data_Cr4
_database_code_depnum_ccdc_archive 'CCDC 1538810'
_audit_update_record             
;
2017-03-19 deposited with the CCDC.
2017-05-04 downloaded from the CCDC.
;
_audit_creation_date             2017-02-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_formula_moiety         'C33 H39 Cl3 Cr N3, 2(C H2 Cl2)'
_chemical_formula_sum            'C35 H43 Cl7 Cr N3'
_chemical_formula_weight         805.92
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Cr 0.32644 0.61635 10.64060 7.35370 3.32400 1.49220 6.10380 0.39200 20.26260
98.73990 1.18320000172
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   16.544(3)
_cell_length_b                   12.665(3)
_cell_length_c                   18.291(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.51(3)
_cell_angle_gamma                90
_cell_volume                     3814.9(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12015
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4790
_cell_measurement_theta_min      1.1185
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6956
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.4031
_exptl_crystal_description       plate
_exptl_crystal_F_000             1673.8534
_exptl_crystal_size_max          0.807
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.068
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41032
_diffrn_reflns_theta_full        27.4678
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.96
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 99.7000
_diffrn_measured_fraction_theta_max 27.4790
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 44.9393
	          2theta: -19.8911
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9393
	          2theta: -19.8911
scan:
	Number of images: 286
	           Slice: -110.0000 - 33.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9393
	          2theta: -19.8911
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             9101
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0041
_diffrn_orient_matrix_UB_12      0.0205
_diffrn_orient_matrix_UB_13      -0.0570
_diffrn_orient_matrix_UB_21      0.0787
_diffrn_orient_matrix_UB_22      -0.0048
_diffrn_orient_matrix_UB_23      0.0039
_diffrn_orient_matrix_UB_31      -0.0019
_diffrn_orient_matrix_UB_32      -0.0496
_diffrn_orient_matrix_UB_33      -0.0236
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710747
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              21
_reflns_limit_h_min              -21
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                8423
_reflns_number_total             8697
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         2.9982
_refine_diff_density_min         -1.3476
_refine_diff_density_rms         0.1621
_refine_ls_d_res_high            0.7704
_refine_ls_d_res_low             10.3969
_refine_ls_goodness_of_fit_ref   1.0355
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    64
_refine_ls_number_parameters     420
_refine_ls_number_reflns         8697
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0689
_refine_ls_restrained_S_all      1.0355
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1122P)²+10.2431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2024
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C13(H13a,H13b), C6(H6a,H6b), C10(H10a,
 H10b), C11(H11a,H11b), C12(H12a,H12b), C61(H61a,H61b), C0AA(H0Aa,H0Ab)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C20(H20), C8(H8), C26(H26), C24(H24)
2.c Idealised Me refined as rotating group:
 C21a(H21a,H21b,H21c), C17a(H17a,H17b,H17c), C19a(H19a,H19b,H19c), C23a(H23a,
 H23b,H23c), C25a(H25a,H25b,H25c), C27a(H27a,H27b,H27c)
;
_atom_sites_solution_primary     direct
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Cr1 Cr 0.32696(3) 0.34093(4) 0.11992(3) 0.01908(15) Uani 1.000000 .
Cl1 Cl 0.33504(5) 0.51051(6) 0.06791(4) 0.02706(19) Uani 1.000000 .
Cl2 Cl 0.31450(5) 0.17106(6) 0.16240(5) 0.0289(2) Uani 1.000000 .
Cl3 Cl 0.32952(5) 0.41222(7) 0.23561(4) 0.02763(19) Uani 1.000000 .
N2 N 0.45193(15) 0.3119(2) 0.11071(14) 0.0195(5) Uani 1.000000 .
N1 N 0.32708(16) 0.2977(2) 0.01459(14) 0.0216(5) Uani 1.000000 .
C17 C 0.55322(19) 0.4028(3) 0.19657(17) 0.0227(6) Uani 1.000000 .
C2 C 0.46895(18) 0.2949(2) 0.04424(16) 0.0200(6) Uani 1.000000 .
N3 N 0.20096(16) 0.3345(2) 0.08359(15) 0.0239(6) Uani 1.000000 .
C16 C 0.51890(18) 0.3085(3) 0.16807(16) 0.0201(6) Uani 1.000000 .
C3 C 0.55288(19) 0.3007(3) 0.01936(18) 0.0251(6) Uani 1.000000 .
H3a H 0.55301(19) 0.3561(3) -0.01731(18) 0.0302(8) Uiso 1.000000 R
H3b H 0.58992(19) 0.3223(3) 0.06100(18) 0.0302(8) Uiso 1.000000 R
C18 C 0.61897(19) 0.3960(3) 0.25048(17) 0.0249(6) Uani 1.000000 .
H18 H 0.64205(19) 0.4579(3) 0.27028(17) 0.0299(8) Uiso 1.000000 R
C20 C 0.6162(2) 0.2080(3) 0.24542(18) 0.0249(6) Uani 1.000000 .
H20 H 0.6372(2) 0.1431(3) 0.26175(18) 0.0299(8) Uiso 1.000000 R
C4 C 0.5867(2) 0.2009(3) -0.0127(2) 0.0331(8) Uani 1.000000 .
H4a H 0.6348(2) 0.2193(3) -0.0364(2) 0.0397(9) Uiso 1.000000 R
H4b H 0.6033(2) 0.1527(3) 0.0272(2) 0.0397(9) Uiso 1.000000 R
C7 C 0.4026(2) 0.2611(3) -0.08714(17) 0.0241(6) Uani 1.000000 .
C14 C 0.1853(2) 0.3169(3) 0.01381(19) 0.0276(7) Uani 1.000000 .
C22 C 0.1359(2) 0.3330(3) 0.13191(19) 0.0278(7) Uani 1.000000 .
C15 C 0.2567(2) 0.3043(3) -0.02843(18) 0.0243(6) Uani 1.000000 .
C21 C 0.55042(19) 0.2100(3) 0.19126(17) 0.0228(6) Uani 1.000000 .
C5 C 0.5272(2) 0.1439(3) -0.0681(2) 0.0312(7) Uani 1.000000 .
H5a H 0.5571(2) 0.0965(3) -0.0973(2) 0.0375(9) Uiso 1.000000 R
H5b H 0.4904(2) 0.1017(3) -0.0420(2) 0.0375(9) Uiso 1.000000 R
C21a C 0.5187(2) 0.1068(3) 0.1588(2) 0.0297(7) Uani 1.000000 .
H21a H 0.4636(6) 0.0967(11) 0.1699(14) 0.0445(11) Uiso 1.000000 GR
H21b H 0.5204(17) 0.1082(9) 0.1065(3) 0.0445(11) Uiso 1.000000 GR
H21c H 0.5517(11) 0.0498(3) 0.1793(12) 0.0445(11) Uiso 1.000000 GR
C19 C 0.65086(19) 0.2993(3) 0.27537(18) 0.0268(7) Uani 1.000000 .
C17a C 0.5253(2) 0.5085(3) 0.1670(2) 0.0296(7) Uani 1.000000 .
H17a H 0.5329(16) 0.5124(9) 0.1157(4) 0.0444(11) Uiso 1.000000 GR
H17b H 0.4688(5) 0.5177(10) 0.1734(15) 0.0444(11) Uiso 1.000000 GR
H17c H 0.5564(12) 0.5632(3) 0.1930(11) 0.0444(11) Uiso 1.000000 GR
C8 C 0.3302(2) 0.2742(3) -0.13207(18) 0.0278(7) Uani 1.000000 .
H8 H 0.3313(2) 0.2666(3) -0.18254(18) 0.0334(8) Uiso 1.000000 R
C1 C 0.39868(19) 0.2825(2) -0.01225(16) 0.0212(6) Uani 1.000000 .
C19a C 0.7240(2) 0.2955(4) 0.3318(2) 0.0376(9) Uani 1.000000 .
H19a H 0.7727(2) 0.294(3) 0.3073(2) 0.0564(13) Uiso 1.000000 GR
H19b H 0.7244(11) 0.3569(14) 0.3626(12) 0.0564(13) Uiso 1.000000 GR
H19c H 0.7212(11) 0.2332(14) 0.3614(12) 0.0564(13) Uiso 1.000000 GR
C13 C 0.1019(2) 0.3037(4) -0.0254(2) 0.0387(9) Uani 1.000000 .
H13a H 0.1000(2) 0.2370(4) -0.0517(2) 0.0465(11) Uiso 1.000000 R
H13b H 0.0630(2) 0.2998(4) 0.0108(2) 0.0465(11) Uiso 1.000000 R
C23 C 0.1140(2) 0.4275(3) 0.1636(2) 0.0302(7) Uani 1.000000 .
C9 C 0.2567(2) 0.2979(3) -0.10528(18) 0.0272(7) Uani 1.000000 .
C6 C 0.4776(2) 0.2208(3) -0.11943(18) 0.0294(7) Uani 1.000000 .
H6a H 0.4614(2) 0.1855(3) -0.16557(18) 0.0353(8) Uiso 1.000000 R
H6b H 0.5116(2) 0.2803(3) -0.12978(18) 0.0353(8) Uiso 1.000000 R
C26 C 0.0369(2) 0.2397(3) 0.1948(2) 0.0357(8) Uani 1.000000 .
H26 H 0.0108(2) 0.1771(3) 0.2047(2) 0.0429(10) Uiso 1.000000 R
C27 C 0.0977(2) 0.2374(3) 0.1461(2) 0.0325(8) Uani 1.000000 .
C25 C 0.0146(2) 0.3316(4) 0.2283(2) 0.0373(9) Uani 1.000000 .
C23a C 0.1507(2) 0.5318(3) 0.1460(3) 0.0392(9) Uani 1.000000 .
H23a H 0.2071(6) 0.5325(10) 0.1641(16) 0.0588(13) Uiso 1.000000 GR
H23b H 0.1455(18) 0.5421(12) 0.0937(3) 0.0588(13) Uiso 1.000000 GR
H23c H 0.1229(14) 0.5876(4) 0.1688(15) 0.0588(13) Uiso 1.000000 GR
C24 C 0.0533(2) 0.4246(3) 0.2114(2) 0.0356(8) Uani 1.000000 .
H24 H 0.0381(2) 0.4873(3) 0.2327(2) 0.0427(10) Uiso 1.000000 R
C10 C 0.1833(2) 0.3194(4) -0.1585(2) 0.0388(9) Uani 1.000000 .
H10a H 0.2007(2) 0.3304(4) -0.2071(2) 0.0465(11) Uiso 1.000000 R
H10b H 0.1481(2) 0.2580(4) -0.1607(2) 0.0465(11) Uiso 1.000000 R
C11 C 0.1359(3) 0.4153(4) -0.1370(2) 0.0445(10) Uani 1.000000 .
H11a H 0.1739(3) 0.4689(4) -0.1175(2) 0.0534(12) Uiso 1.000000 R
H11b H 0.1059(3) 0.4439(4) -0.1807(2) 0.0534(12) Uiso 1.000000 R
C25a C -0.0510(3) 0.3319(5) 0.2807(3) 0.0545(13) Uani 1.000000 .
H25a H -0.0913(13) 0.384(2) 0.2651(13) 0.0817(19) Uiso 1.000000 GR
H25b H -0.0759(17) 0.2634(11) 0.2809(17) 0.0817(19) Uiso 1.000000 GR
H25c H -0.0274(5) 0.349(3) 0.3293(5) 0.0817(19) Uiso 1.000000 GR
C27a C 0.1141(3) 0.1340(4) 0.1104(3) 0.0437(9) Uani 1.000000 .
H27a H 0.0734(13) 0.1216(14) 0.0702(12) 0.0655(14) Uiso 1.000000 GR
H27b H 0.1667(9) 0.1362(11) 0.0923(18) 0.0655(14) Uiso 1.000000 GR
H27c H 0.113(2) 0.0781(5) 0.1457(6) 0.0655(14) Uiso 1.000000 GR
C12 C 0.0761(3) 0.3917(4) -0.0798(2) 0.0476(11) Uani 1.000000 .
H12a H 0.0240(3) 0.3729(4) -0.1055(2) 0.0571(13) Uiso 1.000000 R
H12b H 0.0683(3) 0.4558(4) -0.0523(2) 0.0571(13) Uiso 1.000000 R
C61 C 0.2041(3) 0.7894(5) 0.4667(3) 0.0611(14) Uani 1.000000 .
H61a H 0.2304(3) 0.8444(5) 0.4972(3) 0.0733(17) Uiso 1.000000 R
H61b H 0.2189(3) 0.7218(5) 0.4892(3) 0.0733(17) Uiso 1.000000 R
C0AA C 0.2287(7) 0.4993(5) 0.3897(4) 0.114(4) Uani 1.000000 .
H0Aa H 0.2478(7) 0.5661(5) 0.3720(4) 0.137(4) Uiso 1.000000 R
H0Ab H 0.2391(7) 0.4450(5) 0.3544(4) 0.137(4) Uiso 1.000000 R
Cl2A Cl 0.28161(10) 0.46925(12) 0.47548(12) 0.0801(5) Uani 1.000000 .
Cl62 Cl 0.09925(9) 0.8055(2) 0.46236(13) 0.1001(7) Uani 1.000000 .
Cl0A Cl 0.12244(16) 0.5072(2) 0.39758(13) 0.1212(9) Uani 1.000000 .
Cl1A Cl 0.23851(9) 0.79471(13) 0.37928(7) 0.0629(4) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 Cl1 2.3579(10) . ?
Cr1 Cl2 2.3034(10) . ?
Cr1 Cl3 2.2973(10) . ?
Cr1 N2 2.122(3) . ?
Cr1 N1 2.003(3) . ?
Cr1 N3 2.128(3) . ?
N2 C2 1.292(4) . ?
N2 C16 1.452(4) . ?
N1 C15 1.344(4) . ?
N1 C1 1.339(4) . ?
C17 C16 1.401(4) . ?
C17 C18 1.399(4) . ?
C17 C17a 1.501(5) . ?
C2 C3 1.504(4) . ?
C2 C1 1.488(4) . ?
N3 C14 1.297(4) . ?
N3 C22 1.457(4) . ?
C16 C21 1.403(4) . ?
C3 C4 1.523(5) . ?
C18 C19 1.392(5) . ?
C20 C21 1.400(5) . ?
C20 C19 1.381(5) . ?
C4 C5 1.526(5) . ?
C7 C8 1.396(5) . ?
C7 C1 1.404(4) . ?
C7 C6 1.513(5) . ?
C14 C15 1.480(5) . ?
C14 C13 1.502(5) . ?
C22 C23 1.393(5) . ?
C22 C27 1.402(5) . ?
C15 C9 1.408(4) . ?
C21 C21a 1.509(5) . ?
C5 C6 1.534(5) . ?
C19 C19a 1.514(5) . ?
C8 C9 1.386(5) . ?
C13 C12 1.527(6) . ?
C23 C23a 1.502(5) . ?
C23 C24 1.394(5) . ?
C9 C10 1.506(5) . ?
C26 C27 1.405(5) . ?
C26 C25 1.382(6) . ?
C27 C27a 1.500(6) . ?
C25 C24 1.390(6) . ?
C25 C25a 1.516(5) . ?
C10 C11 1.519(6) . ?
C11 C12 1.538(6) . ?
C61 Cl62 1.742(5) . ?
C61 Cl1A 1.749(5) . ?
C0AA Cl2A 1.763(10) . ?
C0AA Cl0A 1.780(10) . ?

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
Cl2 Cr1 Cl1 175.73(4) . . ?
Cl3 Cr1 Cl1 90.96(3) . . ?
Cl3 Cr1 Cl2 92.91(3) . . ?
N2 Cr1 Cl1 91.85(7) . . ?
N2 Cr1 Cl2 89.12(8) . . ?
N2 Cr1 Cl3 102.07(7) . . ?
N1 Cr1 Cl1 81.72(8) . . ?
N1 Cr1 Cl2 94.43(8) . . ?
N1 Cr1 Cl3 172.65(8) . . ?
N1 Cr1 N2 77.61(10) . . ?
N3 Cr1 Cl1 90.05(8) . . ?
N3 Cr1 Cl2 87.28(8) . . ?
N3 Cr1 Cl3 103.51(8) . . ?
N3 Cr1 N2 154.31(11) . . ?
N3 Cr1 N1 77.32(11) . . ?
C2 N2 Cr1 113.9(2) . . ?
C16 N2 Cr1 129.02(19) . . ?
C16 N2 C2 117.1(3) . . ?
C15 N1 Cr1 117.7(2) . . ?
C1 N1 Cr1 118.3(2) . . ?
C1 N1 C15 122.8(3) . . ?
C18 C17 C16 118.1(3) . . ?
C17a C17 C16 121.8(3) . . ?
C17a C17 C18 120.0(3) . . ?
C3 C2 N2 124.6(3) . . ?
C1 C2 N2 116.4(3) . . ?
C1 C2 C3 118.5(3) . . ?
C14 N3 Cr1 114.2(2) . . ?
C22 N3 Cr1 124.7(2) . . ?
C22 N3 C14 120.4(3) . . ?
C17 C16 N2 119.9(3) . . ?
C21 C16 N2 118.7(3) . . ?
C21 C16 C17 121.3(3) . . ?
C4 C3 C2 117.4(3) . . ?
C19 C18 C17 121.9(3) . . ?
C19 C20 C21 122.1(3) . . ?
C5 C4 C3 114.3(3) . . ?
C1 C7 C8 115.7(3) . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 C1 124.2(3) . . ?
C15 C14 N3 116.0(3) . . ?
C13 C14 N3 125.2(3) . . ?
C13 C14 C15 118.7(3) . . ?
C23 C22 N3 118.6(3) . . ?
C27 C22 N3 119.8(3) . . ?
C27 C22 C23 121.6(3) . . ?
C14 C15 N1 113.0(3) . . ?
C9 C15 N1 119.8(3) . . ?
C9 C15 C14 127.2(3) . . ?
C20 C21 C16 118.1(3) . . ?
C21a C21 C16 123.1(3) . . ?
C21a C21 C20 118.7(3) . . ?
C6 C5 C4 112.3(3) . . ?
C20 C19 C18 118.5(3) . . ?
C19a C19 C18 120.3(3) . . ?
C19a C19 C20 121.2(3) . . ?
C9 C8 C7 123.3(3) . . ?
C2 C1 N1 113.0(3) . . ?
C7 C1 N1 120.7(3) . . ?
C7 C1 C2 126.3(3) . . ?
C12 C13 C14 114.6(4) . . ?
C23a C23 C22 122.6(3) . . ?
C24 C23 C22 118.1(4) . . ?
C24 C23 C23a 119.2(4) . . ?
C8 C9 C15 116.7(3) . . ?
C10 C9 C15 123.9(3) . . ?
C10 C9 C8 119.4(3) . . ?
C5 C6 C7 112.7(3) . . ?
C25 C26 C27 122.4(4) . . ?
C26 C27 C22 117.6(4) . . ?
C27a C27 C22 124.7(3) . . ?
C27a C27 C26 117.7(4) . . ?
C24 C25 C26 117.8(3) . . ?
C25a C25 C26 121.4(4) . . ?
C25a C25 C24 120.8(4) . . ?
C25 C24 C23 122.4(4) . . ?
C11 C10 C9 112.4(3) . . ?
C12 C11 C10 113.8(4) . . ?
C11 C12 C13 115.2(3) . . ?
Cl1A C61 Cl62 111.3(3) . . ?
Cl0A C0AA Cl2A 110.5(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#==END
####################################################################### 
# 
# 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_Cr1
_database_code_depnum_ccdc_archive 'CCDC 1538809'
_audit_update_record             
;
2017-03-19 deposited with the CCDC.
2017-05-04 downloaded from the CCDC.
;
_audit_creation_date             2017-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C31 H35 Cl3 Cr N3'
_chemical_formula_sum            'C31 H35 Cl3 Cr N3'
_chemical_formula_weight         607.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.671(3)
_cell_length_b                   13.380(3)
_cell_length_c                   16.481(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.28(3)
_cell_angle_gamma                90.00
_cell_volume                     2908.0(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8593
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4754
_cell_measurement_theta_min      1.5442
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87335
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.342
_exptl_crystal_size_min          0.218
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30864
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.73
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 99.9000
_diffrn_measured_fraction_theta_max 27.4754
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.8707
	          2theta: -19.9301
scan:
	Number of images: 346
	           Slice: -110.0000 - 63.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.8707
	          2theta: -19.9301
scan:
	Number of images: 278
	           Slice: -76.2500 - 62.7500
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 44.8707
	          2theta: -19.9301
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_number_total             6965
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0569
_diffrn_orient_matrix_UB_12      -0.0296
_diffrn_orient_matrix_UB_13      0.0404
_diffrn_orient_matrix_UB_21      -0.0087
_diffrn_orient_matrix_UB_22      -0.0652
_diffrn_orient_matrix_UB_23      -0.0356
_diffrn_orient_matrix_UB_31      0.0519
_diffrn_orient_matrix_UB_32      0.0115
_diffrn_orient_matrix_UB_33      -0.0336
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710747
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6315
_reflns_number_total             6649
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0441P)²+2.8755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1189
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C3(H3A,H3B), C10(H10A,H10B), C6(H6A,H6B), C4(H4A,H4B),
 C12(H12A,H12B), C5(H5A,H5B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C25(H25), C26(H26), C24(H24), C20(H20), C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C21A(H21A,H21B,H21C), C27A(H27A,H27B,H27C), C17A(H17A,H17B,H17C), C23A(H23A,
 H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cr1 Cr 0.48483(3) 0.34807(3) 0.21349(2) 0.02156(10) Uani 1 d . . .
Cl3 Cl 0.60388(5) 0.42433(5) 0.31888(4) 0.03089(14) Uani 1 d . . .
Cl2 Cl 0.51370(5) 0.19324(5) 0.27769(4) 0.03277(15) Uani 1 d . . .
Cl1 Cl 0.43950(5) 0.49919(5) 0.14041(4) 0.03231(15) Uani 1 d . . .
N1 N 0.37966(14) 0.29573(15) 0.11368(12) 0.0231(4) Uani 1 d . . .
N3 N 0.35154(15) 0.35552(14) 0.25481(12) 0.0237(4) Uani 1 d . . .
C2 C 0.52059(18) 0.28129(18) 0.05663(14) 0.0247(5) Uani 1 d . . .
C8 C 0.23616(19) 0.2484(2) -0.02793(15) 0.0315(5) Uani 1 d . . .
H8 H 0.1869 0.2311 -0.0765 0.038 Uiso 1 calc . . R
N2 N 0.57301(14) 0.30810(15) 0.13101(12) 0.0230(4) Uani 1 d . . .
C9 C 0.20468(18) 0.27966(18) 0.04157(15) 0.0272(5) Uani 1 d . . .
C16 C 0.68285(18) 0.3079(2) 0.15039(14) 0.0261(5) Uani 1 d . . .
C1 C 0.40954(18) 0.27121(18) 0.04487(14) 0.0245(5) Uani 1 d . . .
C14 C 0.26913(18) 0.33599(18) 0.19688(15) 0.0256(5) Uani 1 d . . .
C15 C 0.28214(17) 0.30242(17) 0.11468(15) 0.0241(5) Uani 1 d . . .
C13 C 0.16402(19) 0.3531(2) 0.20636(18) 0.0348(6) Uani 1 d . . .
H13A H 0.1676 0.3787 0.2621 0.042 Uiso 1 calc . . R
H13B H 0.1267 0.2907 0.1991 0.042 Uiso 1 calc . . R
C17 C 0.7354(2) 0.3976(2) 0.14955(16) 0.0319(5) Uani 1 d . . .
C7 C 0.33721(19) 0.2418(2) -0.02850(15) 0.0297(5) Uani 1 d . . .
C27 C 0.32952(19) 0.29464(19) 0.38964(16) 0.0281(5) Uani 1 d . . .
C3 C 0.5635(2) 0.2724(2) -0.01816(15) 0.0334(6) Uani 1 d . . .
H3A H 0.6347 0.2905 -0.0002 0.040 Uiso 1 calc . . R
H3B H 0.5300 0.3216 -0.0594 0.040 Uiso 1 calc . . R
C21A C 0.6790(2) 0.1176(2) 0.16524(18) 0.0378(6) Uani 1 d . . .
H21A H 0.6489 0.1121 0.2115 0.057 Uiso 1 calc . . GR
H21B H 0.7266 0.0641 0.1679 0.057 Uiso 1 calc . . GR
H21C H 0.6270 0.1137 0.1132 0.057 Uiso 1 calc . . GR
C21 C 0.73315(19) 0.2163(2) 0.17007(15) 0.0299(5) Uani 1 d . . .
C25 C 0.3540(2) 0.4076(2) 0.50760(17) 0.0352(6) Uani 1 d . . .
H25 H 0.3579 0.4185 0.5641 0.042 Uiso 1 calc . . R
C26 C 0.3343(2) 0.3134(2) 0.47397(16) 0.0328(6) Uani 1 d . . .
H26 H 0.3240 0.2611 0.5080 0.039 Uiso 1 calc . . R
C24 C 0.3680(2) 0.4856(2) 0.45759(17) 0.0350(6) Uani 1 d . . .
H24 H 0.3796 0.5494 0.4805 0.042 Uiso 1 calc . . R
C22 C 0.34773(18) 0.37460(19) 0.34076(15) 0.0258(5) Uani 1 d . . .
C10 C 0.09283(19) 0.2845(2) 0.03507(17) 0.0362(6) Uani 1 d . . .
H10A H 0.0773 0.2365 0.0740 0.043 Uiso 1 calc . . R
H10B H 0.0558 0.2647 -0.0213 0.043 Uiso 1 calc . . R
C20 C 0.8391(2) 0.2167(2) 0.19385(16) 0.0371(6) Uani 1 d . . .
H20 H 0.8742 0.1570 0.2082 0.044 Uiso 1 calc . . R
C27A C 0.3011(3) 0.1915(2) 0.35609(19) 0.0414(7) Uani 1 d . . .
H27A H 0.3183 0.1442 0.4014 0.062 Uiso 1 calc . . GR
H27B H 0.3374 0.1754 0.3152 0.062 Uiso 1 calc . . GR
H27C H 0.2295 0.1888 0.3302 0.062 Uiso 1 calc . . GR
C17A C 0.6819(2) 0.4944(2) 0.1217(2) 0.0423(7) Uani 1 d . . .
H17A H 0.6374 0.4866 0.0663 0.063 Uiso 1 calc . . GR
H17B H 0.7309 0.5455 0.1209 0.063 Uiso 1 calc . . GR
H17C H 0.6430 0.5130 0.1600 0.063 Uiso 1 calc . . GR
C23 C 0.36520(19) 0.47120(19) 0.37327(16) 0.0295(5) Uani 1 d . . .
C18 C 0.8411(2) 0.3939(2) 0.17334(17) 0.0412(7) Uani 1 d . . .
H18 H 0.8780 0.4524 0.1738 0.049 Uiso 1 calc . . R
C6 C 0.3639(2) 0.1996(2) -0.10455(17) 0.0409(7) Uani 1 d . . .
H6A H 0.3829 0.2539 -0.1363 0.049 Uiso 1 calc . . R
H6B H 0.3046 0.1672 -0.1403 0.049 Uiso 1 calc . . R
C4 C 0.5556(2) 0.1715(2) -0.06236(18) 0.0407(7) Uani 1 d . . .
H4A H 0.5744 0.1801 -0.1148 0.049 Uiso 1 calc . . R
H4B H 0.6042 0.1261 -0.0274 0.049 Uiso 1 calc . . R
C12 C 0.1093(2) 0.4299(2) 0.1386(2) 0.0489(8) Uani 1 d . . .
H12A H 0.0597 0.4658 0.1601 0.059 Uiso 1 calc . . R
H12B H 0.1588 0.4782 0.1306 0.059 Uiso 1 calc . . R
C23A C 0.3762(3) 0.5594(2) 0.31996(18) 0.0406(7) Uani 1 d . . .
H23A H 0.3384 0.6148 0.3329 0.061 Uiso 1 calc . . GR
H23B H 0.3509 0.5423 0.2616 0.061 Uiso 1 calc . . GR
H23C H 0.4465 0.5774 0.3313 0.061 Uiso 1 calc . . GR
C19 C 0.8920(2) 0.3047(3) 0.19619(18) 0.0430(7) Uani 1 d . . .
H19 H 0.9625 0.3041 0.2133 0.052 Uiso 1 calc . . R
C5 C 0.4513(2) 0.1239(2) -0.08145(19) 0.0420(7) Uani 1 d . . .
H5A H 0.4456 0.0861 -0.0326 0.050 Uiso 1 calc . . R
H5B H 0.4445 0.0772 -0.1277 0.050 Uiso 1 calc . . R
C11 C 0.0557(2) 0.3861(3) 0.0535(2) 0.0476(8) Uani 1 d . . .
H11A H -0.0161 0.3813 0.0498 0.057 Uiso 1 calc . . R
H11B H 0.0634 0.4321 0.0101 0.057 Uiso 1 calc . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 Cl3 2.2841(9) . ?
Cr1 Cl2 2.3123(8) . ?
Cr1 Cl1 2.3515(8) . ?
Cr1 N1 2.004(2) . ?
Cr1 N3 2.109(2) . ?
Cr1 N2 2.110(2) . ?
N1 C1 1.343(3) . ?
N1 C15 1.341(3) . ?
N3 C14 1.297(3) . ?
N3 C22 1.454(3) . ?
C2 N2 1.297(3) . ?
C2 C1 1.485(3) . ?
C2 C3 1.503(3) . ?
C8 C9 1.390(4) . ?
C8 C7 1.387(4) . ?
N2 C16 1.451(3) . ?
C9 C15 1.412(3) . ?
C9 C10 1.506(3) . ?
C16 C17 1.400(4) . ?
C16 C21 1.401(4) . ?
C1 C7 1.402(3) . ?
C14 C15 1.482(3) . ?
C14 C13 1.503(3) . ?
C13 C12 1.556(4) . ?
C17 C17A 1.499(4) . ?
C17 C18 1.395(4) . ?
C7 C6 1.505(4) . ?
C27 C26 1.397(3) . ?
C27 C22 1.400(3) . ?
C27 C27A 1.500(4) . ?
C3 C4 1.523(4) . ?
C21A C21 1.505(4) . ?
C21 C20 1.397(4) . ?
C25 C26 1.375(4) . ?
C25 C24 1.374(4) . ?
C24 C23 1.393(4) . ?
C22 C23 1.395(3) . ?
C10 C11 1.509(4) . ?
C20 C19 1.377(4) . ?
C23 C23A 1.502(4) . ?
C18 C19 1.383(5) . ?
C6 C5 1.535(4) . ?
C4 C5 1.518(4) . ?
C12 C11 1.519(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Cr1 Cl2 92.91(3) . . ?
Cl3 Cr1 Cl1 92.53(3) . . ?
Cl2 Cr1 Cl1 174.20(3) . . ?
N1 Cr1 Cl3 173.47(6) . . ?
N1 Cr1 Cl2 93.53(6) . . ?
N1 Cr1 Cl1 81.07(6) . . ?
N1 Cr1 N3 77.73(8) . . ?
N1 Cr1 N2 77.92(8) . . ?
N3 Cr1 Cl3 103.68(6) . . ?
N3 Cr1 Cl2 87.27(6) . . ?
N3 Cr1 Cl1 89.50(6) . . ?
N3 Cr1 N2 155.37(8) . . ?
N2 Cr1 Cl3 100.93(6) . . ?
N2 Cr1 Cl2 90.58(6) . . ?
N2 Cr1 Cl1 90.36(6) . . ?
C1 N1 Cr1 117.79(15) . . ?
C15 N1 Cr1 117.86(16) . . ?
C15 N1 C1 123.5(2) . . ?
C14 N3 Cr1 114.18(16) . . ?
C14 N3 C22 120.4(2) . . ?
C22 N3 Cr1 125.37(15) . . ?
N2 C2 C1 116.1(2) . . ?
N2 C2 C3 124.0(2) . . ?
C1 C2 C3 119.5(2) . . ?
C7 C8 C9 123.4(2) . . ?
C2 N2 Cr1 114.33(16) . . ?
C2 N2 C16 119.32(19) . . ?
C16 N2 Cr1 126.35(15) . . ?
C8 C9 C15 116.3(2) . . ?
C8 C9 C10 118.9(2) . . ?
C15 C9 C10 124.8(2) . . ?
C17 C16 N2 120.0(2) . . ?
C17 C16 C21 122.0(2) . . ?
C21 C16 N2 118.0(2) . . ?
N1 C1 C2 113.3(2) . . ?
N1 C1 C7 119.6(2) . . ?
C7 C1 C2 127.1(2) . . ?
N3 C14 C15 116.4(2) . . ?
N3 C14 C13 124.2(2) . . ?
C15 C14 C13 119.3(2) . . ?
N1 C15 C9 120.0(2) . . ?
N1 C15 C14 113.0(2) . . ?
C9 C15 C14 127.0(2) . . ?
C14 C13 C12 108.6(2) . . ?
C16 C17 C17A 122.2(2) . . ?
C18 C17 C16 117.6(3) . . ?
C18 C17 C17A 120.1(3) . . ?
C8 C7 C1 117.0(2) . . ?
C8 C7 C6 119.4(2) . . ?
C1 C7 C6 123.6(2) . . ?
C26 C27 C22 117.8(2) . . ?
C26 C27 C27A 118.2(2) . . ?
C22 C27 C27A 124.0(2) . . ?
C2 C3 C4 118.0(2) . . ?
C16 C21 C21A 123.4(2) . . ?
C20 C21 C16 118.1(3) . . ?
C20 C21 C21A 118.5(2) . . ?
C24 C25 C26 119.9(2) . . ?
C25 C26 C27 121.2(2) . . ?
C25 C24 C23 121.4(2) . . ?
C27 C22 N3 118.9(2) . . ?
C23 C22 N3 119.4(2) . . ?
C23 C22 C27 121.7(2) . . ?
C9 C10 C11 114.4(2) . . ?
C19 C20 C21 120.6(3) . . ?
C24 C23 C22 117.9(2) . . ?
C24 C23 C23A 119.6(2) . . ?
C22 C23 C23A 122.4(2) . . ?
C19 C18 C17 121.0(3) . . ?
C7 C6 C5 112.6(2) . . ?
C5 C4 C3 114.5(2) . . ?
C11 C12 C13 115.6(2) . . ?
C20 C19 C18 120.5(3) . . ?
C4 C5 C6 113.7(3) . . ?
C10 C11 C12 115.3(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.375 0.048 0.134 31 4 ' '
2 0.625 -0.048 0.866 31 4 ' '
3 0.875 0.452 0.634 31 4 ' '
4 0.125 0.548 0.366 31 4 ' '
_platon_squeeze_details          
;
;
