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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1047808'
_audit_update_record             
;
2015-02-05 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            1
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H34 Cl Cr N4 O S, C2 H6 O S, 2Cl'
_chemical_formula_sum            'C16 H40 Cl3 Cr N4 O2 S2'
_chemical_formula_weight         542.99

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   11.9663(17)
_cell_length_b                   9.6417(14)
_cell_length_c                   23.758(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.533(2)
_cell_angle_gamma                90
_cell_volume                     2703.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5524
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.58

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             1148
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.892
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microsource'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32572
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         0.869
_diffrn_reflns_theta_max         26.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11177
_reflns_number_gt                9566
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0404P)²]
 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_abs_structure_details 
;
 Flack x determined using 4077 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.007(11)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         11177
_refine_ls_number_parameters     513
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0921
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.118
_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 0.73741(5) 0.03745(6) 0.95442(3) 0.01200(17) Uani 1 1 d . . . . .
Cl1 Cl 0.84165(9) -0.01548(11) 0.88338(4) 0.0194(2) Uani 1 1 d . . . . .
Cl2 Cl 0.66688(9) 0.62142(11) 0.62096(4) 0.0200(2) Uani 1 1 d . . . . .
Cl3 Cl 0.57724(9) 0.40487(11) 1.00574(4) 0.0198(2) Uani 1 1 d . . . . .
N1 N 0.6991(3) 0.2293(4) 0.91718(14) 0.0130(7) Uani 1 1 d . . . . .
H1D H 0.6770 0.2942 0.9457 0.016 Uiso 1 1 calc R U . . .
H1E H 0.7666 0.2676 0.9036 0.016 Uiso 1 1 calc R U . . .
N2 N 0.5832(3) -0.0160(4) 0.90498(14) 0.0158(8) Uani 1 1 d . . . . .
H2D H 0.5964 -0.0686 0.8709 0.019 Uiso 1 1 calc R U . . .
H2E H 0.5389 -0.0750 0.9273 0.019 Uiso 1 1 calc R U . . .
N3 N 0.6532(3) 0.0827(4) 1.02150(13) 0.0139(7) Uani 1 1 d . . . . .
H3D H 0.6114 0.1712 1.0142 0.017 Uiso 1 1 calc R U . . .
H3E H 0.5981 0.0084 1.0257 0.017 Uiso 1 1 calc R U . . .
N4 N 0.8735(3) 0.1194(4) 1.01010(14) 0.0139(7) Uani 1 1 d . . . . .
H4D H 0.9287 0.0450 1.0233 0.017 Uiso 1 1 calc R U . . .
H4E H 0.9122 0.1904 0.9901 0.017 Uiso 1 1 calc R U . . .
C1 C 0.6042(4) 0.2144(4) 0.86824(17) 0.0166(9) Uani 1 1 d . . . . .
H1 H 0.6349 0.1717 0.8356 0.020 Uiso 1 1 calc R U . . .
C2 C 0.5201(3) 0.1138(5) 0.88734(18) 0.0167(9) Uani 1 1 d . . . . .
H2 H 0.4944 0.1540 0.9218 0.020 Uiso 1 1 calc R U . . .
C3 C 0.4156(4) 0.0929(5) 0.84165(19) 0.0250(11) Uani 1 1 d . . . . .
H3A H 0.4378 0.0465 0.8080 0.030 Uiso 1 1 calc R U . . .
H3B H 0.3605 0.0326 0.8568 0.030 Uiso 1 1 calc R U . . .
C4 C 0.3609(4) 0.2326(6) 0.8239(2) 0.0295(12) Uani 1 1 d . . . . .
H4A H 0.2951 0.2183 0.7933 0.035 Uiso 1 1 calc R U . . .
H4B H 0.3329 0.2750 0.8569 0.035 Uiso 1 1 calc R U . . .
C5 C 0.4448(4) 0.3300(6) 0.8029(2) 0.0287(12) Uani 1 1 d . . . . .
H5A H 0.4077 0.4204 0.7927 0.034 Uiso 1 1 calc R U . . .
H5B H 0.4682 0.2908 0.7682 0.034 Uiso 1 1 calc R U . . .
C6 C 0.5497(4) 0.3523(5) 0.84857(18) 0.0215(10) Uani 1 1 d . . . . .
H6A H 0.6051 0.4107 0.8328 0.026 Uiso 1 1 calc R U . . .
H6B H 0.5276 0.4016 0.8816 0.026 Uiso 1 1 calc R U . . .
C7 C 0.7388(3) 0.0938(5) 1.07455(17) 0.0143(9) Uani 1 1 d . . . . .
H7 H 0.7698 -0.0007 1.0850 0.017 Uiso 1 1 calc R U . . .
C8 C 0.8329(3) 0.1834(5) 1.06011(17) 0.0161(9) Uani 1 1 d . . . . .
H8 H 0.8005 0.2766 1.0483 0.019 Uiso 1 1 calc R U . . .
C9 C 0.9258(4) 0.2031(5) 1.11194(19) 0.0237(11) Uani 1 1 d . . . . .
H9A H 0.9630 0.1129 1.1226 0.028 Uiso 1 1 calc R U . . .
H9B H 0.9838 0.2678 1.1021 0.028 Uiso 1 1 calc R U . . .
C10 C 0.8769(4) 0.2603(6) 1.1623(2) 0.0312(12) Uani 1 1 d . . . . .
H10A H 0.8477 0.3551 1.1532 0.037 Uiso 1 1 calc R U . . .
H10B H 0.9378 0.2664 1.1960 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7810(4) 0.1690(6) 1.17695(19) 0.0299(12) Uani 1 1 d . . . . .
H11A H 0.8115 0.0767 1.1898 0.036 Uiso 1 1 calc R U . . .
H11B H 0.7485 0.2117 1.2085 0.036 Uiso 1 1 calc R U . . .
C12 C 0.6883(4) 0.1520(5) 1.12477(18) 0.0223(10) Uani 1 1 d . . . . .
H12A H 0.6526 0.2430 1.1142 0.027 Uiso 1 1 calc R U . . .
H12B H 0.6290 0.0884 1.1340 0.027 Uiso 1 1 calc R U . . .
C13 C 0.7289(4) -0.3617(5) 0.92278(19) 0.0241(11) Uani 1 1 d . . . . .
H13A H 0.6612 -0.3844 0.9392 0.036 Uiso 1 1 calc R U . . .
H13B H 0.7643 -0.4474 0.9123 0.036 Uiso 1 1 calc R U . . .
H13C H 0.7073 -0.3041 0.8887 0.036 Uiso 1 1 calc R U . . .
C14 C 0.8341(4) -0.3830(5) 1.03334(18) 0.0213(10) Uani 1 1 d . . . . .
H14A H 0.8807 -0.3407 1.0668 0.032 Uiso 1 1 calc R U . . .
H14B H 0.8683 -0.4711 1.0245 0.032 Uiso 1 1 calc R U . . .
H14C H 0.7577 -0.4000 1.0415 0.032 Uiso 1 1 calc R U . . .
S1 S 0.82657(9) -0.26906(11) 0.97393(4) 0.0162(2) Uani 1 1 d . . . . .
O1 O 0.7560(2) -0.1465(3) 0.99139(12) 0.0157(6) Uani 1 1 d . . . . .
Cr2 Cr 0.76746(5) 0.67693(6) 0.54887(3) 0.01180(17) Uani 1 1 d . . . . .
Cl4 Cl 0.94694(9) 0.37754(11) 0.93259(5) 0.0195(2) Uani 1 1 d . . . . .
Cl5 Cl 0.92446(8) 1.04747(11) 0.49684(4) 0.0183(2) Uani 1 1 d . . . . .
Cl6 Cl 0.54829(9) 0.01224(11) 0.57064(5) 0.0205(2) Uani 1 1 d . . . . .
N5 N 0.8487(3) 0.7238(4) 0.48109(14) 0.0135(7) Uani 1 1 d . . . . .
H5D H 0.8933 0.8102 0.4892 0.016 Uiso 1 1 calc R U . . .
H5E H 0.9014 0.6479 0.4752 0.016 Uiso 1 1 calc R U . . .
N6 N 0.6281(3) 0.7563(4) 0.49416(14) 0.0144(7) Uani 1 1 d . . . . .
H6D H 0.5762 0.6799 0.4793 0.017 Uiso 1 1 calc R U . . .
H6E H 0.5862 0.8217 0.5151 0.017 Uiso 1 1 calc R U . . .
N7 N 0.9236(3) 0.6284(4) 0.59817(14) 0.0147(8) Uani 1 1 d . . . . .
H7D H 0.9120 0.5739 0.6321 0.018 Uiso 1 1 calc R U . . .
H7E H 0.9694 0.5722 0.5756 0.018 Uiso 1 1 calc R U . . .
N8 N 0.8031(3) 0.8702(4) 0.58548(14) 0.0136(7) Uani 1 1 d . . . . .
H8D H 0.8253 0.9347 0.5568 0.016 Uiso 1 1 calc R U . . .
H8E H 0.7346 0.9078 0.5983 0.016 Uiso 1 1 calc R U . . .
C15 C 0.7619(3) 0.7420(4) 0.42860(17) 0.0144(9) Uani 1 1 d . . . . .
H15 H 0.7304 0.6490 0.4158 0.017 Uiso 1 1 calc R U . . .
C16 C 0.6681(3) 0.8292(4) 0.44599(17) 0.0138(9) Uani 1 1 d . . . . .
H16 H 0.7021 0.9195 0.4608 0.017 Uiso 1 1 calc R U . . .
C17 C 0.5756(4) 0.8607(5) 0.39526(18) 0.0199(10) Uani 1 1 d . . . . .
H17A H 0.5377 0.7736 0.3807 0.024 Uiso 1 1 calc R U . . .
H17B H 0.5180 0.9226 0.4074 0.024 Uiso 1 1 calc R U . . .
C18 C 0.6280(4) 0.9305(5) 0.34833(18) 0.0225(10) Uani 1 1 d . . . . .
H18A H 0.5680 0.9496 0.3153 0.027 Uiso 1 1 calc R U . . .
H18B H 0.6618 1.0202 0.3625 0.027 Uiso 1 1 calc R U . . .
C19 C 0.7185(4) 0.8399(5) 0.32936(18) 0.0241(11) Uani 1 1 d . . . . .
H19A H 0.7512 0.8879 0.2990 0.029 Uiso 1 1 calc R U . . .
H19B H 0.6841 0.7520 0.3134 0.029 Uiso 1 1 calc R U . . .
C20 C 0.8126(3) 0.8085(5) 0.37988(17) 0.0176(9) Uani 1 1 d . . . . .
H20A H 0.8686 0.7446 0.3675 0.021 Uiso 1 1 calc R U . . .
H20B H 0.8522 0.8954 0.3934 0.021 Uiso 1 1 calc R U . . .
C21 C 0.9837(3) 0.7611(5) 0.61649(18) 0.0168(9) Uani 1 1 d . . . . .
H21 H 1.0107 0.8026 0.5826 0.020 Uiso 1 1 calc R U . . .
C22 C 0.8969(3) 0.8590(4) 0.63502(17) 0.0152(9) Uani 1 1 d . . . . .
H22 H 0.8666 0.8162 0.6677 0.018 Uiso 1 1 calc R U . . .
C23 C 0.9485(4) 0.9995(5) 0.65375(18) 0.0210(10) Uani 1 1 d . . . . .
H23A H 0.8915 1.0572 0.6687 0.025 Uiso 1 1 calc R U . . .
H23B H 0.9704 1.0480 0.6205 0.025 Uiso 1 1 calc R U . . .
C24 C 1.0529(4) 0.9810(5) 0.70009(19) 0.0264(11) Uani 1 1 d . . . . .
H24A H 1.0885 1.0725 0.7097 0.032 Uiso 1 1 calc R U . . .
H24B H 1.0290 0.9432 0.7350 0.032 Uiso 1 1 calc R U . . .
C25 C 1.1384(4) 0.8849(6) 0.6810(2) 0.0300(12) Uani 1 1 d . . . . .
H25A H 1.2032 0.8728 0.7124 0.036 Uiso 1 1 calc R U . . .
H25B H 1.1674 0.9266 0.6482 0.036 Uiso 1 1 calc R U . . .
C26 C 1.0859(4) 0.7423(5) 0.66352(19) 0.0232(10) Uani 1 1 d . . . . .
H26A H 1.1428 0.6823 0.6497 0.028 Uiso 1 1 calc R U . . .
H26B H 1.0621 0.6968 0.6970 0.028 Uiso 1 1 calc R U . . .
C27 C 0.6696(4) 0.2584(5) 0.47014(18) 0.0219(10) Uani 1 1 d . . . . .
H27A H 0.6226 0.2999 0.4367 0.033 Uiso 1 1 calc R U . . .
H27B H 0.6361 0.1701 0.4792 0.033 Uiso 1 1 calc R U . . .
H27C H 0.7461 0.2421 0.4620 0.033 Uiso 1 1 calc R U . . .
C28 C 0.7683(4) 0.2762(5) 0.58148(19) 0.0237(10) Uani 1 1 d . . . . .
H28A H 0.8378 0.2528 0.5668 0.036 Uiso 1 1 calc R U . . .
H28B H 0.7303 0.1907 0.5902 0.036 Uiso 1 1 calc R U . . .
H28C H 0.7873 0.3318 0.6163 0.036 Uiso 1 1 calc R U . . .
S2 S 0.67651(9) 0.37269(11) 0.52910(4) 0.0155(2) Uani 1 1 d . . . . .
O2 O 0.7518(2) 0.4912(3) 0.51276(12) 0.0167(6) Uani 1 1 d . . . . .
S3 S 1.05615(13) -0.05884(17) 1.24413(6) 0.0399(4) Uani 1 1 d . U . A -1
O3 O 1.0600(3) -0.0753(4) 1.30668(14) 0.0404(10) Uani 1 1 d . . . A -1
C29 C 1.0081(10) -0.2044(10) 1.2104(3) 0.138(4) Uani 1 1 d . U . A -1
H29A H 1.0651 -0.2777 1.2190 0.208 Uiso 1 1 calc R U . A -1
H29B H 0.9932 -0.1877 1.1691 0.208 Uiso 1 1 calc R U . A -1
H29C H 0.9379 -0.2332 1.2232 0.208 Uiso 1 1 calc R U . A -1
C30 C 1.1847(8) -0.0529(19) 1.2294(4) 0.182(6) Uani 1 1 d . U . A -1
H30A H 1.2229 0.0308 1.2462 0.273 Uiso 1 1 calc R U . A -1
H30B H 1.1814 -0.0510 1.1879 0.273 Uiso 1 1 calc R U . A -1
H30C H 1.2269 -0.1351 1.2452 0.273 Uiso 1 1 calc R U . A -1
S4 S 0.59300(14) 0.7757(2) 0.74985(6) 0.0545(5) Uani 1 1 d . U . B -1
O4 O 0.5598(3) 0.7983(5) 0.80687(15) 0.0476(11) Uani 1 1 d . . . B -1
C31 C 0.4725(4) 0.8055(7) 0.6982(2) 0.0402(14) Uani 1 1 d . U . B -1
H31A H 0.4188 0.7289 0.6986 0.060 Uiso 1 1 calc R U . B -1
H31B H 0.4948 0.8118 0.6604 0.060 Uiso 1 1 calc R U . B -1
H31C H 0.4365 0.8926 0.7068 0.060 Uiso 1 1 calc R U . B -1
C32 C 0.6692(6) 0.9297(11) 0.7344(3) 0.091(3) Uani 1 1 d . U . B -1
H32A H 0.6224 1.0118 0.7375 0.137 Uiso 1 1 calc R U . B -1
H32B H 0.6866 0.9235 0.6956 0.137 Uiso 1 1 calc R U . B -1
H32C H 0.7399 0.9370 0.7617 0.137 Uiso 1 1 calc R U . B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O1 1.976(3) . ?
Cr1 N3 2.068(3) . ?
Cr1 N1 2.069(3) . ?
Cr1 N4 2.077(3) . ?
Cr1 N2 2.081(3) . ?
Cr1 Cl1 2.3155(12) . ?
Cl2 Cr2 2.3134(12) . ?
N1 C1 1.491(5) . ?
N1 H1D 0.9900 . ?
N1 H1E 0.9900 . ?
N2 C2 1.486(6) . ?
N2 H2D 0.9900 . ?
N2 H2E 0.9900 . ?
N3 C7 1.490(5) . ?
N3 H3D 0.9900 . ?
N3 H3E 0.9900 . ?
N4 C8 1.490(5) . ?
N4 H4D 0.9900 . ?
N4 H4E 0.9900 . ?
C1 C2 1.520(6) . ?
C1 C6 1.520(6) . ?
C1 H1 1.0000 . ?
C2 C3 1.527(6) . ?
C2 H2 1.0000 . ?
C3 C4 1.526(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.518(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.532(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.503(6) . ?
C7 C12 1.530(6) . ?
C7 H7 1.0000 . ?
C8 C9 1.528(6) . ?
C8 H8 1.0000 . ?
C9 C10 1.521(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.531(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.530(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 S1 1.780(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 S1 1.779(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
S1 O1 1.548(3) . ?
Cr2 O2 1.981(3) . ?
Cr2 N5 2.065(3) . ?
Cr2 N8 2.071(3) . ?
Cr2 N6 2.083(3) . ?
Cr2 N7 2.087(3) . ?
N5 C15 1.496(5) . ?
N5 H5D 0.9900 . ?
N5 H5E 0.9900 . ?
N6 C16 1.488(5) . ?
N6 H6D 0.9900 . ?
N6 H6E 0.9900 . ?
N7 C21 1.497(5) . ?
N7 H7D 0.9900 . ?
N7 H7E 0.9900 . ?
N8 C22 1.489(5) . ?
N8 H8D 0.9900 . ?
N8 H8E 0.9900 . ?
C15 C16 1.513(6) . ?
C15 C20 1.533(6) . ?
C15 H15 1.0000 . ?
C16 C17 1.526(5) . ?
C16 H16 1.0000 . ?
C17 C18 1.523(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.517(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.534(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.522(6) . ?
C21 C26 1.524(6) . ?
C21 H21 1.0000 . ?
C22 C23 1.524(6) . ?
C22 H22 1.0000 . ?
C23 C24 1.533(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.506(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.540(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 S2 1.773(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 S2 1.780(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
S2 O2 1.544(3) . ?
S3 O3 1.488(4) . ?
S3 C30 1.635(8) . ?
S3 C29 1.671(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
S4 O4 1.489(4) . ?
S4 C31 1.756(5) . ?
S4 C32 1.812(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
O1 Cr1 N3 83.12(13) . . ?
O1 Cr1 N1 173.52(13) . . ?
N3 Cr1 N1 92.25(14) . . ?
O1 Cr1 N4 92.29(13) . . ?
N3 Cr1 N4 81.93(13) . . ?
N1 Cr1 N4 91.54(14) . . ?
O1 Cr1 N2 93.01(13) . . ?
N3 Cr1 N2 89.30(14) . . ?
N1 Cr1 N2 82.37(14) . . ?
N4 Cr1 N2 169.13(14) . . ?
O1 Cr1 Cl1 95.26(9) . . ?
N3 Cr1 Cl1 176.49(10) . . ?
N1 Cr1 Cl1 89.61(10) . . ?
N4 Cr1 Cl1 95.04(10) . . ?
N2 Cr1 Cl1 93.91(10) . . ?
C1 N1 Cr1 109.5(3) . . ?
C1 N1 H1D 109.8 . . ?
Cr1 N1 H1D 109.8 . . ?
C1 N1 H1E 109.8 . . ?
Cr1 N1 H1E 109.8 . . ?
H1D N1 H1E 108.2 . . ?
C2 N2 Cr1 108.2(3) . . ?
C2 N2 H2D 110.1 . . ?
Cr1 N2 H2D 110.1 . . ?
C2 N2 H2E 110.1 . . ?
Cr1 N2 H2E 110.1 . . ?
H2D N2 H2E 108.4 . . ?
C7 N3 Cr1 108.2(2) . . ?
C7 N3 H3D 110.1 . . ?
Cr1 N3 H3D 110.1 . . ?
C7 N3 H3E 110.1 . . ?
Cr1 N3 H3E 110.1 . . ?
H3D N3 H3E 108.4 . . ?
C8 N4 Cr1 109.9(2) . . ?
C8 N4 H4D 109.7 . . ?
Cr1 N4 H4D 109.7 . . ?
C8 N4 H4E 109.7 . . ?
Cr1 N4 H4E 109.7 . . ?
H4D N4 H4E 108.2 . . ?
N1 C1 C2 106.6(3) . . ?
N1 C1 C6 112.8(3) . . ?
C2 C1 C6 112.2(4) . . ?
N1 C1 H1 108.4 . . ?
C2 C1 H1 108.4 . . ?
C6 C1 H1 108.4 . . ?
N2 C2 C1 106.9(3) . . ?
N2 C2 C3 114.1(4) . . ?
C1 C2 C3 112.1(4) . . ?
N2 C2 H2 107.8 . . ?
C1 C2 H2 107.8 . . ?
C3 C2 H2 107.8 . . ?
C4 C3 C2 110.1(4) . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.2 . . ?
C5 C4 C3 111.1(4) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 111.3(4) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C1 C6 C5 110.8(4) . . ?
C1 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N3 C7 C8 106.5(3) . . ?
N3 C7 C12 112.4(3) . . ?
C8 C7 C12 112.0(4) . . ?
N3 C7 H7 108.6 . . ?
C8 C7 H7 108.6 . . ?
C12 C7 H7 108.6 . . ?
N4 C8 C7 107.4(3) . . ?
N4 C8 C9 113.8(3) . . ?
C7 C8 C9 111.1(4) . . ?
N4 C8 H8 108.1 . . ?
C7 C8 H8 108.1 . . ?
C9 C8 H8 108.1 . . ?
C10 C9 C8 110.9(4) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 111.7(4) . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C10 110.4(4) . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C7 110.1(4) . . ?
C11 C12 H12A 109.6 . . ?
C7 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C7 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
S1 C13 H13A 109.5 . . ?
S1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S1 C14 H14A 109.5 . . ?
S1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
S1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 S1 C14 102.53(19) . . ?
O1 S1 C13 103.9(2) . . ?
C14 S1 C13 100.0(2) . . ?
S1 O1 Cr1 126.31(17) . . ?
O2 Cr2 N5 83.28(13) . . ?
O2 Cr2 N8 173.43(13) . . ?
N5 Cr2 N8 92.28(14) . . ?
O2 Cr2 N6 93.06(13) . . ?
N5 Cr2 N6 82.23(13) . . ?
N8 Cr2 N6 91.12(14) . . ?
O2 Cr2 N7 92.97(13) . . ?
N5 Cr2 N7 89.62(13) . . ?
N8 Cr2 N7 82.13(14) . . ?
N6 Cr2 N7 169.23(14) . . ?
O2 Cr2 Cl2 95.06(9) . . ?
N5 Cr2 Cl2 176.62(10) . . ?
N8 Cr2 Cl2 89.62(10) . . ?
N6 Cr2 Cl2 94.94(10) . . ?
N7 Cr2 Cl2 93.41(10) . . ?
C15 N5 Cr2 108.9(2) . . ?
C15 N5 H5D 109.9 . . ?
Cr2 N5 H5D 109.9 . . ?
C15 N5 H5E 109.9 . . ?
Cr2 N5 H5E 109.9 . . ?
H5D N5 H5E 108.3 . . ?
C16 N6 Cr2 109.1(2) . . ?
C16 N6 H6D 109.9 . . ?
Cr2 N6 H6D 109.9 . . ?
C16 N6 H6E 109.9 . . ?
Cr2 N6 H6E 109.9 . . ?
H6D N6 H6E 108.3 . . ?
C21 N7 Cr2 108.3(2) . . ?
C21 N7 H7D 110.0 . . ?
Cr2 N7 H7D 110.0 . . ?
C21 N7 H7E 110.0 . . ?
Cr2 N7 H7E 110.0 . . ?
H7D N7 H7E 108.4 . . ?
C22 N8 Cr2 110.1(2) . . ?
C22 N8 H8D 109.6 . . ?
Cr2 N8 H8D 109.6 . . ?
C22 N8 H8E 109.6 . . ?
Cr2 N8 H8E 109.6 . . ?
H8D N8 H8E 108.2 . . ?
N5 C15 C16 106.4(3) . . ?
N5 C15 C20 111.8(3) . . ?
C16 C15 C20 112.2(3) . . ?
N5 C15 H15 108.8 . . ?
C16 C15 H15 108.8 . . ?
C20 C15 H15 108.8 . . ?
N6 C16 C15 107.2(3) . . ?
N6 C16 C17 114.7(3) . . ?
C15 C16 C17 111.6(3) . . ?
N6 C16 H16 107.7 . . ?
C15 C16 H16 107.7 . . ?
C17 C16 H16 107.7 . . ?
C18 C17 C16 109.5(3) . . ?
C18 C17 H17A 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C19 C18 C17 111.3(4) . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 110.4(4) . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C15 C20 C19 110.0(3) . . ?
C15 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C15 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
N7 C21 C22 107.2(3) . . ?
N7 C21 C26 113.6(4) . . ?
C22 C21 C26 111.4(4) . . ?
N7 C21 H21 108.2 . . ?
C22 C21 H21 108.2 . . ?
C26 C21 H21 108.2 . . ?
N8 C22 C21 106.1(3) . . ?
N8 C22 C23 112.5(3) . . ?
C21 C22 C23 111.9(4) . . ?
N8 C22 H22 108.8 . . ?
C21 C22 H22 108.8 . . ?
C23 C22 H22 108.8 . . ?
C22 C23 C24 110.4(4) . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 C23 111.7(4) . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 C26 111.3(4) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C21 C26 C25 109.5(4) . . ?
C21 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C21 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
S2 C27 H27A 109.5 . . ?
S2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
S2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S2 C28 H28A 109.5 . . ?
S2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
S2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 S2 C27 102.4(2) . . ?
O2 S2 C28 104.2(2) . . ?
C27 S2 C28 99.8(2) . . ?
S2 O2 Cr2 125.25(17) . . ?
O3 S3 C30 110.1(4) . . ?
O3 S3 C29 109.9(3) . . ?
C30 S3 C29 100.8(7) . . ?
S3 C29 H29A 109.5 . . ?
S3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
S3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
S3 C30 H30A 109.5 . . ?
S3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
S3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 S4 C31 107.5(3) . . ?
O4 S4 C32 106.4(3) . . ?
C31 S4 C32 96.1(3) . . ?
S4 C31 H31A 109.5 . . ?
S4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
S4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
S4 C32 H32A 109.5 . . ?
S4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
S4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_refine_diff_density_max         0.709
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.069

_shelxl_version_number           2013-2

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1047809'
_audit_update_record             
;
2015-02-05 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            2
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C12 H28 Cl2 Cr N4), C2 H5 O, 2(Cl) '
_chemical_formula_sum            'C26 H61 Cl6 Cr2 N8 O '
_chemical_formula_weight         818.53

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   25.314(6)
_cell_length_b                   11.006(3)
_cell_length_c                   14.816(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.163(5)
_cell_angle_gamma                90
_cell_volume                     3849.6(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1928
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      25.93

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             1724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.014
_shelx_estimated_absorpt_T_min   0.808
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4585
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec microsource'
_diffrn_source                   'multilayer optics'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16862
_diffrn_reflns_av_unetI/netI     0.1323
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.042
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7551
_reflns_number_gt                5040
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0628P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1753 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.08(4)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         7551
_refine_ls_number_parameters     435
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.1684
_refine_ls_wR_factor_gt          0.1451
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.70733(8) 0.25001(15) 0.60312(14) 0.0218(5) Uani 1 1 d . . . . .
Cl1 Cl 0.73899(14) 0.0567(3) 0.5893(2) 0.0302(8) Uani 1 1 d . . . . .
Cl2 Cl 0.64043(14) 0.1856(3) 0.6666(3) 0.0345(8) Uani 1 1 d . . . . .
Cl3 Cl 0.76667(15) 0.6831(3) 0.6497(3) 0.0334(8) Uani 1 1 d . . . . .
N1 N 0.6765(4) 0.4275(10) 0.5966(7) 0.025(2) Uani 1 1 d D . . . .
H1D H 0.651(3) 0.422(9) 0.633(6) 0.030 Uiso 1 1 d D U . . .
H1E H 0.706(3) 0.489(8) 0.628(6) 0.030 Uiso 1 1 d D U . . .
N2 N 0.6480(4) 0.2420(10) 0.4628(8) 0.026(2) Uani 1 1 d D . . . .
H2D H 0.667(4) 0.243(9) 0.415(6) 0.031 Uiso 1 1 d D U . . .
H2E H 0.625(4) 0.168(5) 0.453(7) 0.031 Uiso 1 1 d D U . . .
N3 N 0.7705(4) 0.3213(9) 0.5602(7) 0.024(3) Uani 1 1 d D . . . .
H3D H 0.779(4) 0.244(4) 0.535(6) 0.029 Uiso 1 1 d D U . . .
H3E H 0.760(4) 0.382(6) 0.508(4) 0.029 Uiso 1 1 d D U . . .
N4 N 0.7678(5) 0.2698(9) 0.7371(8) 0.026(2) Uani 1 1 d D . . . .
H4D H 0.765(4) 0.340(5) 0.776(6) 0.031 Uiso 1 1 d D U . . .
H4E H 0.767(4) 0.197(5) 0.775(6) 0.031 Uiso 1 1 d D U . . .
C1 C 0.6416(5) 0.4569(10) 0.4927(9) 0.029(3) Uani 1 1 d . . . . .
H1 H 0.6680 0.4755 0.4581 0.034 Uiso 1 1 calc R U . . .
C2 C 0.6073(5) 0.3449(10) 0.4466(8) 0.028(3) Uani 1 1 d . . . . .
H2 H 0.5817 0.3262 0.4828 0.033 Uiso 1 1 calc R U . . .
C3 C 0.5707(6) 0.3657(13) 0.3426(10) 0.037(3) Uani 1 1 d . . . . .
H3A H 0.5473 0.2925 0.3170 0.044 Uiso 1 1 calc R U . . .
H3B H 0.5950 0.3789 0.3041 0.044 Uiso 1 1 calc R U . . .
C4 C 0.5325(5) 0.4742(12) 0.3320(10) 0.044(3) Uani 1 1 d . . . . .
H4A H 0.5054 0.4578 0.3648 0.053 Uiso 1 1 calc R U . . .
H4B H 0.5105 0.4887 0.2625 0.053 Uiso 1 1 calc R U . . .
C5 C 0.5672(5) 0.5858(12) 0.3757(10) 0.042(3) Uani 1 1 d . . . . .
H5A H 0.5415 0.6559 0.3691 0.051 Uiso 1 1 calc R U . . .
H5B H 0.5924 0.6050 0.3399 0.051 Uiso 1 1 calc R U . . .
C6 C 0.6029(6) 0.5666(14) 0.4830(10) 0.037(3) Uani 1 1 d . . . . .
H6A H 0.6260 0.6399 0.5094 0.044 Uiso 1 1 calc R U . . .
H6B H 0.5779 0.5524 0.5201 0.044 Uiso 1 1 calc R U . . .
C7 C 0.8165(4) 0.3738(10) 0.6469(8) 0.023(2) Uani 1 1 d . . . . .
H7 H 0.8026 0.4529 0.6632 0.027 Uiso 1 1 calc R U . . .
C8 C 0.8241(4) 0.2857(10) 0.7301(8) 0.022(2) Uani 1 1 d . . . . .
H8 H 0.8368 0.2056 0.7133 0.027 Uiso 1 1 calc R U . . .
C9 C 0.8689(5) 0.3316(12) 0.8237(11) 0.034(3) Uani 1 1 d . . . . .
H9A H 0.8548 0.4052 0.8460 0.041 Uiso 1 1 calc R U . . .
H9B H 0.8764 0.2687 0.8745 0.041 Uiso 1 1 calc R U . . .
C10 C 0.9236(5) 0.3614(13) 0.8079(10) 0.037(3) Uani 1 1 d . . . . .
H10A H 0.9409 0.2849 0.7969 0.045 Uiso 1 1 calc R U . . .
H10B H 0.9504 0.3994 0.8674 0.045 Uiso 1 1 calc R U . . .
C11 C 0.9152(5) 0.4469(12) 0.7223(9) 0.038(3) Uani 1 1 d . . . . .
H11A H 0.9027 0.5275 0.7366 0.045 Uiso 1 1 calc R U . . .
H11B H 0.9516 0.4575 0.7127 0.045 Uiso 1 1 calc R U . . .
C12 C 0.8719(5) 0.3971(12) 0.6320(9) 0.027(3) Uani 1 1 d . . . . .
H12A H 0.8860 0.3202 0.6142 0.032 Uiso 1 1 calc R U . . .
H12B H 0.8656 0.4555 0.5783 0.032 Uiso 1 1 calc R U . . .
Cr2 Cr 0.78779(8) 0.91156(14) 0.89589(14) 0.0183(5) Uani 1 1 d . . . . .
Cl4 Cl 0.85460(13) 0.9842(3) 0.8346(3) 0.0289(8) Uani 1 1 d . . . . .
Cl5 Cl 0.75641(13) 1.1049(2) 0.9139(2) 0.0257(7) Uani 1 1 d . . . . .
Cl6 Cl 0.73354(13) 0.4957(3) 0.8466(2) 0.0258(7) Uani 1 1 d . . . . .
N5 N 0.8196(4) 0.7372(9) 0.8932(7) 0.019(2) Uani 1 1 d D . . . .
H5D H 0.794(4) 0.669(6) 0.893(6) 0.023 Uiso 1 1 d D U . . .
H5E H 0.826(4) 0.733(8) 0.831(3) 0.023 Uiso 1 1 d D U . . .
N6 N 0.8455(4) 0.9088(9) 1.0370(7) 0.022(2) Uani 1 1 d D . . . .
H6D H 0.883(2) 0.948(8) 1.054(6) 0.026 Uiso 1 1 d D U . . .
H6E H 0.827(3) 0.932(9) 1.083(6) 0.026 Uiso 1 1 d D U . . .
N7 N 0.7262(4) 0.8895(9) 0.7606(7) 0.017(2) Uani 1 1 d D . . . .
H7D H 0.711(4) 0.969(4) 0.734(6) 0.020 Uiso 1 1 d D U . . .
H7E H 0.748(3) 0.855(7) 0.723(6) 0.020 Uiso 1 1 d D U . . .
N8 N 0.7252(4) 0.8436(9) 0.9415(8) 0.019(2) Uani 1 1 d D . . . .
H8D H 0.732(4) 0.757(2) 0.960(6) 0.023 Uiso 1 1 d D U . . .
H8E H 0.717(4) 0.888(6) 0.993(5) 0.023 Uiso 1 1 d D U . . .
C13 C 0.8742(4) 0.7264(9) 0.9757(8) 0.021(2) Uani 1 1 d . . . . .
H13 H 0.9030 0.7755 0.9599 0.026 Uiso 1 1 calc R U . . .
C14 C 0.8673(4) 0.7822(9) 1.0640(7) 0.019(2) Uani 1 1 d . . . . .
H14 H 0.8380 0.7347 1.0794 0.022 Uiso 1 1 calc R U . . .
C15 C 0.9221(5) 0.7781(11) 1.1517(9) 0.023(3) Uani 1 1 d . . . . .
H15A H 0.9511 0.8290 1.1396 0.028 Uiso 1 1 calc R U . . .
H15B H 0.9154 0.8114 1.2088 0.028 Uiso 1 1 calc R U . . .
C16 C 0.9433(5) 0.6482(11) 1.1720(9) 0.030(3) Uani 1 1 d . . . . .
H16A H 0.9802 0.6474 1.2265 0.036 Uiso 1 1 calc R U . . .
H16B H 0.9162 0.5997 1.1914 0.036 Uiso 1 1 calc R U . . .
C17 C 0.9501(5) 0.5911(11) 1.0839(8) 0.030(3) Uani 1 1 d . . . . .
H17A H 0.9613 0.5050 1.0982 0.036 Uiso 1 1 calc R U . . .
H17B H 0.9808 0.6333 1.0700 0.036 Uiso 1 1 calc R U . . .
C18 C 0.8960(5) 0.5974(11) 0.9950(9) 0.026(3) Uani 1 1 d . . . . .
H18A H 0.9036 0.5664 0.9381 0.031 Uiso 1 1 calc R U . . .
H18B H 0.8668 0.5450 1.0048 0.031 Uiso 1 1 calc R U . . .
C19 C 0.6794(4) 0.8144(9) 0.7687(7) 0.019(2) Uani 1 1 d . . . . .
H19 H 0.6923 0.7278 0.7764 0.023 Uiso 1 1 calc R U . . .
C20 C 0.6698(4) 0.8510(10) 0.8591(8) 0.022(2) Uani 1 1 d . . . . .
H20 H 0.6571 0.9376 0.8518 0.026 Uiso 1 1 calc R U . . .
C21 C 0.6240(5) 0.7740(13) 0.8756(10) 0.029(3) Uani 1 1 d . . . . .
H21A H 0.6164 0.8051 0.9325 0.034 Uiso 1 1 calc R U . . .
H21B H 0.6372 0.6889 0.8890 0.034 Uiso 1 1 calc R U . . .
C22 C 0.5690(4) 0.7788(11) 0.7847(9) 0.033(3) Uani 1 1 d . . . . .
H22A H 0.5405 0.7234 0.7938 0.040 Uiso 1 1 calc R U . . .
H22B H 0.5534 0.8622 0.7767 0.040 Uiso 1 1 calc R U . . .
C23 C 0.5798(5) 0.7422(12) 0.6931(9) 0.035(3) Uani 1 1 d . . . . .
H23A H 0.5917 0.6560 0.6979 0.042 Uiso 1 1 calc R U . . .
H23B H 0.5445 0.7508 0.6360 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6260(5) 0.8222(12) 0.6804(9) 0.026(3) Uani 1 1 d . . . . .
H24A H 0.6339 0.7953 0.6227 0.031 Uiso 1 1 calc R U . . .
H24B H 0.6128 0.9075 0.6700 0.031 Uiso 1 1 calc R U . . .
O1 O 0.4413(7) 0.5753(17) 0.0332(14) 0.039(5) Uiso 0.5 1 d D U P A -1
C25 C 0.4847(10) 0.621(3) 0.0251(19) 0.041(6) Uiso 0.5 1 d D U P A -1
H25A H 0.5152 0.6277 0.0895 0.049 Uiso 0.5 1 calc R U P A -1
H25B H 0.4761 0.7036 -0.0030 0.049 Uiso 0.5 1 calc R U P A -1
C26 C 0.5035(10) 0.542(2) -0.0391(17) 0.039(6) Uiso 0.5 1 d D U P A -1
H26A H 0.5032 0.4566 -0.0195 0.059 Uiso 0.5 1 calc R U P A -1
H26B H 0.5419 0.5645 -0.0338 0.059 Uiso 0.5 1 calc R U P A -1
H26C H 0.4776 0.5515 -0.1063 0.059 Uiso 0.5 1 calc R U P A -1
O2 O 0.0561(9) 0.580(2) 0.4763(17) 0.064(7) Uiso 0.5 1 d D U P B -1
C27 C 0.0030(13) 0.558(4) 0.458(2) 0.081(11) Uiso 0.5 1 d D U P B -1
H27A H -0.0102 0.5073 0.3987 0.097 Uiso 0.5 1 calc R U P B -1
H27B H -0.0171 0.6369 0.4402 0.097 Uiso 0.5 1 calc R U P B -1
C28 C -0.0178(9) 0.498(2) 0.5307(15) 0.023(5) Uiso 0.5 1 d D U P B -1
H28A H -0.0176 0.4096 0.5231 0.035 Uiso 0.5 1 calc R U P B -1
H28B H -0.0564 0.5254 0.5200 0.035 Uiso 0.5 1 calc R U P B -1
H28C H 0.0072 0.5202 0.5964 0.035 Uiso 0.5 1 calc R U P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N4 2.034(11) . ?
Cr1 N3 2.077(10) . ?
Cr1 N2 2.081(10) . ?
Cr1 N1 2.093(11) . ?
Cr1 Cl1 2.309(4) . ?
Cr1 Cl2 2.324(4) . ?
N1 C1 1.506(15) . ?
N1 H1D 0.987(14) . ?
N1 H1E 0.987(15) . ?
N2 C2 1.491(14) . ?
N2 H2D 0.991(14) . ?
N2 H2E 0.984(14) . ?
N3 C7 1.502(15) . ?
N3 H3D 0.983(14) . ?
N3 H3E 0.985(14) . ?
N4 C8 1.476(14) . ?
N4 H4D 0.988(14) . ?
N4 H4E 0.986(14) . ?
C1 C2 1.521(15) . ?
C1 C6 1.528(17) . ?
C1 H1 1.0000 . ?
C2 C3 1.502(17) . ?
C2 H2 1.0000 . ?
C3 C4 1.509(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.513(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.534(18) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.520(15) . ?
C7 C8 1.525(15) . ?
C7 H7 1.0000 . ?
C8 C9 1.526(17) . ?
C8 H8 1.0000 . ?
C9 C10 1.520(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.531(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.494(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
Cr2 N7 2.062(10) . ?
Cr2 N8 2.073(9) . ?
Cr2 N6 2.074(10) . ?
Cr2 N5 2.087(10) . ?
Cr2 Cl5 2.321(3) . ?
Cr2 Cl4 2.331(3) . ?
N5 C13 1.483(13) . ?
N5 H5D 0.990(14) . ?
N5 H5E 0.985(14) . ?
N6 C14 1.499(14) . ?
N6 H6D 0.986(15) . ?
N6 H6E 0.985(14) . ?
N7 C19 1.484(13) . ?
N7 H7D 0.984(14) . ?
N7 H7E 0.984(14) . ?
N8 C20 1.492(14) . ?
N8 H8D 0.986(14) . ?
N8 H8E 0.983(14) . ?
C13 C14 1.511(14) . ?
C13 C18 1.512(15) . ?
C13 H13 1.0000 . ?
C14 C15 1.520(15) . ?
C14 H14 1.0000 . ?
C15 C16 1.519(16) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.513(15) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.521(15) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.499(14) . ?
C19 C24 1.507(16) . ?
C19 H19 1.0000 . ?
C20 C21 1.526(15) . ?
C20 H20 1.0000 . ?
C21 C22 1.551(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.532(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.528(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O1 C25 1.25(2) . ?
C25 C26 1.49(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O2 C27 1.29(2) . ?
C27 C28 1.52(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
N4 Cr1 N3 82.3(4) . . ?
N4 Cr1 N2 175.5(4) . . ?
N3 Cr1 N2 93.9(4) . . ?
N4 Cr1 N1 94.7(4) . . ?
N3 Cr1 N1 87.1(4) . . ?
N2 Cr1 N1 82.6(4) . . ?
N4 Cr1 Cl1 91.3(3) . . ?
N3 Cr1 Cl1 89.4(3) . . ?
N2 Cr1 Cl1 91.2(3) . . ?
N1 Cr1 Cl1 172.6(3) . . ?
N4 Cr1 Cl2 92.3(3) . . ?
N3 Cr1 Cl2 173.3(3) . . ?
N2 Cr1 Cl2 91.3(3) . . ?
N1 Cr1 Cl2 89.4(3) . . ?
Cl1 Cr1 Cl2 94.69(14) . . ?
C1 N1 Cr1 108.6(7) . . ?
C1 N1 H1D 109(6) . . ?
Cr1 N1 H1D 103(6) . . ?
C1 N1 H1E 113(6) . . ?
Cr1 N1 H1E 115(7) . . ?
H1D N1 H1E 108(4) . . ?
C2 N2 Cr1 109.6(7) . . ?
C2 N2 H2D 112(7) . . ?
Cr1 N2 H2D 110(6) . . ?
C2 N2 H2E 106(6) . . ?
Cr1 N2 H2E 111(6) . . ?
H2D N2 H2E 108(4) . . ?
C7 N3 Cr1 109.1(7) . . ?
C7 N3 H3D 117(6) . . ?
Cr1 N3 H3D 95(6) . . ?
C7 N3 H3E 109(6) . . ?
Cr1 N3 H3E 118(6) . . ?
H3D N3 H3E 109(4) . . ?
C8 N4 Cr1 110.5(7) . . ?
C8 N4 H4D 104(6) . . ?
Cr1 N4 H4D 118(6) . . ?
C8 N4 H4E 111(6) . . ?
Cr1 N4 H4E 108(6) . . ?
H4D N4 H4E 106(4) . . ?
N1 C1 C2 108.3(10) . . ?
N1 C1 C6 112.6(10) . . ?
C2 C1 C6 110.8(9) . . ?
N1 C1 H1 108.3 . . ?
C2 C1 H1 108.3 . . ?
C6 C1 H1 108.3 . . ?
N2 C2 C3 114.5(10) . . ?
N2 C2 C1 107.0(9) . . ?
C3 C2 C1 112.2(10) . . ?
N2 C2 H2 107.6 . . ?
C3 C2 H2 107.6 . . ?
C1 C2 H2 107.6 . . ?
C2 C3 C4 111.3(12) . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C3 C4 C5 110.3(10) . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 111.5(11) . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C1 C6 C5 109.0(11) . . ?
C1 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
C1 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N3 C7 C12 114.3(9) . . ?
N3 C7 C8 106.2(8) . . ?
C12 C7 C8 111.8(9) . . ?
N3 C7 H7 108.1 . . ?
C12 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
N4 C8 C7 106.8(8) . . ?
N4 C8 C9 113.4(9) . . ?
C7 C8 C9 111.1(9) . . ?
N4 C8 H8 108.5 . . ?
C7 C8 H8 108.5 . . ?
C9 C8 H8 108.5 . . ?
C10 C9 C8 110.6(11) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 113.4(10) . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 C10 110.8(10) . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C7 110.4(10) . . ?
C11 C12 H12A 109.6 . . ?
C7 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C7 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N7 Cr2 N8 82.9(4) . . ?
N7 Cr2 N6 171.3(4) . . ?
N8 Cr2 N6 90.5(4) . . ?
N7 Cr2 N5 92.0(4) . . ?
N8 Cr2 N5 91.2(4) . . ?
N6 Cr2 N5 82.5(4) . . ?
N7 Cr2 Cl5 92.8(3) . . ?
N8 Cr2 Cl5 87.7(3) . . ?
N6 Cr2 Cl5 92.5(3) . . ?
N5 Cr2 Cl5 174.8(3) . . ?
N7 Cr2 Cl4 93.6(3) . . ?
N8 Cr2 Cl4 176.3(3) . . ?
N6 Cr2 Cl4 93.0(3) . . ?
N5 Cr2 Cl4 88.2(3) . . ?
Cl5 Cr2 Cl4 93.27(13) . . ?
C13 N5 Cr2 108.0(6) . . ?
C13 N5 H5D 111(6) . . ?
Cr2 N5 H5D 116(6) . . ?
C13 N5 H5E 111(5) . . ?
Cr2 N5 H5E 105(6) . . ?
H5D N5 H5E 107(4) . . ?
C14 N6 Cr2 109.9(7) . . ?
C14 N6 H6D 96(6) . . ?
Cr2 N6 H6D 121(6) . . ?
C14 N6 H6E 106(7) . . ?
Cr2 N6 H6E 111(6) . . ?
H6D N6 H6E 110(4) . . ?
C19 N7 Cr2 109.4(6) . . ?
C19 N7 H7D 109(5) . . ?
Cr2 N7 H7D 110(6) . . ?
C19 N7 H7E 117(5) . . ?
Cr2 N7 H7E 102(6) . . ?
H7D N7 H7E 109(4) . . ?
C20 N8 Cr2 108.4(7) . . ?
C20 N8 H8D 107(6) . . ?
Cr2 N8 H8D 111(5) . . ?
C20 N8 H8E 102(6) . . ?
Cr2 N8 H8E 118(6) . . ?
H8D N8 H8E 109(4) . . ?
N5 C13 C14 108.5(8) . . ?
N5 C13 C18 113.5(9) . . ?
C14 C13 C18 111.5(9) . . ?
N5 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
C18 C13 H13 107.7 . . ?
N6 C14 C13 107.1(8) . . ?
N6 C14 C15 113.0(9) . . ?
C13 C14 C15 111.9(9) . . ?
N6 C14 H14 108.2 . . ?
C13 C14 H14 108.2 . . ?
C15 C14 H14 108.2 . . ?
C16 C15 C14 110.2(9) . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C15 111.2(10) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 112.5(9) . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C13 C18 C17 111.1(10) . . ?
C13 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C13 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N7 C19 C20 108.3(8) . . ?
N7 C19 C24 112.9(8) . . ?
C20 C19 C24 112.1(9) . . ?
N7 C19 H19 107.8 . . ?
C20 C19 H19 107.8 . . ?
C24 C19 H19 107.8 . . ?
N8 C20 C19 108.0(8) . . ?
N8 C20 C21 112.5(9) . . ?
C19 C20 C21 111.8(9) . . ?
N8 C20 H20 108.1 . . ?
C19 C20 H20 108.1 . . ?
C21 C20 H20 108.1 . . ?
C20 C21 C22 109.7(10) . . ?
C20 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C23 C22 C21 111.6(9) . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 110.3(10) . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C19 C24 C23 110.3(10) . . ?
C19 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
C19 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
O1 C25 C26 109(2) . . ?
O1 C25 H25A 110.0 . . ?
C26 C25 H25A 110.0 . . ?
O1 C25 H25B 110.0 . . ?
C26 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C27 C28 122(3) . . ?
O2 C27 H27A 106.8 . . ?
C28 C27 H27A 106.8 . . ?
O2 C27 H27B 106.8 . . ?
C28 C27 H27B 106.8 . . ?
H27A C27 H27B 106.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_refine_diff_density_max         1.059
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.110

_shelxl_version_number           2013-2

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1047810'
_audit_update_record             
;
2015-02-05 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            3
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H34 Cr N5 O2, 2(N O3)'
_chemical_formula_sum            'C18 H34 Cr N7 O8'
_chemical_formula_weight         528.52

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   11.171(4)
_cell_length_b                   7.283(2)
_cell_length_c                   15.335(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.113(5)
_cell_angle_gamma                90
_cell_volume                     1224.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4264
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.89

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             558
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.524
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6452
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microsource'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18562
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.501
_diffrn_reflns_theta_max         30.504
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7054
_reflns_number_gt                6285
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_max     0.918
_reflns_Friedel_fraction_full    0.995

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0800P)²+1.5000P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2492 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.032(12)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         7054
_refine_ls_number_parameters     322
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.1697
_refine_ls_wR_factor_gt          0.1646
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.006
_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 0.32118(6) 0.24850(10) 0.22917(4) 0.01317(17) Uani 1 1 d . . . . .
O1 O 0.1737(3) 0.3982(5) 0.1958(2) 0.0156(7) Uani 1 1 d . . . . .
O2 O 0.3383(3) 0.2407(7) 0.1052(2) 0.0187(6) Uani 1 1 d . . . . .
O3 O -0.3745(4) 0.2367(11) 0.0073(3) 0.0488(14) Uani 1 1 d . . . . .
O4 O -0.3847(4) 0.2781(5) -0.1339(2) 0.0249(8) Uani 1 1 d . . . . .
O5 O -0.2236(4) 0.3624(6) -0.0399(3) 0.0318(9) Uani 1 1 d . . . . .
N1 N 0.2918(3) 0.2490(8) 0.3589(2) 0.0178(7) Uani 1 1 d D . . . .
H1D H 0.362(4) 0.194(7) 0.399(3) 0.021 Uiso 1 1 d D U . . .
H1E H 0.280(5) 0.377(3) 0.375(4) 0.021 Uiso 1 1 d D U . . .
N2 N 0.2155(4) 0.0139(6) 0.2205(3) 0.0168(8) Uani 1 1 d D . . . .
H2D H 0.135(3) 0.050(8) 0.187(3) 0.020 Uiso 1 1 d D U . . .
H2E H 0.241(5) -0.090(6) 0.187(3) 0.020 Uiso 1 1 d D U . . .
N3 N 0.4370(4) 0.4734(6) 0.2537(3) 0.0172(8) Uani 1 1 d D . . . .
H3D H 0.429(5) 0.541(7) 0.197(2) 0.021 Uiso 1 1 d D U . . .
H3E H 0.414(5) 0.561(6) 0.297(3) 0.021 Uiso 1 1 d D U . . .
N4 N 0.4834(4) 0.1016(6) 0.2544(3) 0.0195(9) Uani 1 1 d D . . . .
H4D H 0.513(6) 0.056(8) 0.3157(16) 0.023 Uiso 1 1 d D U . . .
H4E H 0.475(6) -0.009(5) 0.217(3) 0.023 Uiso 1 1 d D U . . .
N5 N 0.0425(4) 0.5548(7) -0.1044(3) 0.0240(9) Uani 1 1 d . . . . .
N6 N -0.3277(4) 0.2946(6) -0.0534(3) 0.0207(9) Uani 1 1 d . . . . .
C1 C 0.1816(4) 0.1349(7) 0.3606(3) 0.0183(9) Uani 1 1 d . . . . .
H1 H 0.1086 0.2010 0.3270 0.022 Uiso 1 1 calc R U . . .
C2 C 0.1985(4) -0.0408(7) 0.3113(3) 0.0169(9) Uani 1 1 d . . . . .
H2 H 0.2750 -0.1018 0.3425 0.020 Uiso 1 1 calc R U . . .
C3 C 0.0923(5) -0.1737(8) 0.3102(4) 0.0231(10) Uani 1 1 d . . . . .
H3A H 0.0178 -0.1221 0.2727 0.028 Uiso 1 1 calc R U . . .
H3B H 0.1108 -0.2916 0.2835 0.028 Uiso 1 1 calc R U . . .
C4 C 0.0687(5) -0.2089(8) 0.4037(4) 0.0265(12) Uani 1 1 d . . . . .
H4A H -0.0045 -0.2875 0.3999 0.032 Uiso 1 1 calc R U . . .
H4B H 0.1390 -0.2754 0.4389 0.032 Uiso 1 1 calc R U . . .
C5 C 0.0494(5) -0.0309(9) 0.4503(4) 0.0265(11) Uani 1 1 d . . . . .
H5A H 0.0371 -0.0578 0.5113 0.032 Uiso 1 1 calc R U . . .
H5B H -0.0247 0.0313 0.4179 0.032 Uiso 1 1 calc R U . . .
C6 C 0.1605(5) 0.0965(8) 0.4547(4) 0.0243(11) Uani 1 1 d . . . . .
H6A H 0.1460 0.2135 0.4839 0.029 Uiso 1 1 calc R U . . .
H6B H 0.2338 0.0377 0.4903 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5662(5) 0.4088(8) 0.2816(3) 0.0218(10) Uani 1 1 d . . . . .
H7 H 0.5813 0.3847 0.3470 0.026 Uiso 1 1 calc R U . . .
C8 C 0.5808(4) 0.2274(9) 0.2347(3) 0.0211(10) Uani 1 1 d . . . . .
H8 H 0.5650 0.2507 0.1692 0.025 Uiso 1 1 calc R U . . .
C9 C 0.7101(5) 0.1555(10) 0.2623(4) 0.0292(13) Uani 1 1 d . . . . .
H9A H 0.7188 0.0396 0.2303 0.035 Uiso 1 1 calc R U . . .
H9B H 0.7272 0.1293 0.3268 0.035 Uiso 1 1 calc R U . . .
C10 C 0.8011(5) 0.2962(11) 0.2411(4) 0.0377(18) Uani 1 1 d . . . . .
H10A H 0.7874 0.3164 0.1761 0.045 Uiso 1 1 calc R U . . .
H10B H 0.8851 0.2490 0.2607 0.045 Uiso 1 1 calc R U . . .
C11 C 0.7871(5) 0.4783(12) 0.2880(4) 0.0414(18) Uani 1 1 d . . . . .
H11A H 0.8090 0.4600 0.3531 0.050 Uiso 1 1 calc R U . . .
H11B H 0.8443 0.5696 0.2712 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6579(5) 0.5526(10) 0.2642(4) 0.0303(13) Uani 1 1 d . . . . .
H12A H 0.6398 0.5879 0.2007 0.036 Uiso 1 1 calc R U . . .
H12B H 0.6506 0.6637 0.3000 0.036 Uiso 1 1 calc R U . . .
C13 C 0.0016(4) 0.5475(7) 0.1117(3) 0.0198(9) Uani 1 1 d . . . . .
H13A H -0.0235 0.5448 0.1695 0.030 Uiso 1 1 calc R U . . .
H13B H -0.0608 0.4878 0.0671 0.030 Uiso 1 1 calc R U . . .
H13C H 0.0116 0.6752 0.0943 0.030 Uiso 1 1 calc R U . . .
C14 C 0.1198(4) 0.4482(7) 0.1183(3) 0.0156(9) Uani 1 1 d . . . . .
C15 C 0.1670(4) 0.4161(7) 0.0398(3) 0.0151(8) Uani 1 1 d . . . . .
C16 C 0.2730(4) 0.3126(7) 0.0369(3) 0.0170(9) Uani 1 1 d . . . . .
C17 C 0.3144(4) 0.2736(8) -0.0497(3) 0.0189(10) Uani 1 1 d . . . . .
H17A H 0.3979 0.2255 -0.0370 0.028 Uiso 1 1 calc R U . . .
H17B H 0.3122 0.3873 -0.0841 0.028 Uiso 1 1 calc R U . . .
H17C H 0.2600 0.1827 -0.0839 0.028 Uiso 1 1 calc R U . . .
C18 C 0.0997(4) 0.4929(7) -0.0407(3) 0.0170(9) Uani 1 1 d . . . . .
O6 O 0.3588(4) 0.6221(6) 0.4122(3) 0.0311(9) Uiso 1 1 d D . . . .
O7A O 0.4044(9) 0.6391(16) 0.5528(6) 0.0647(17) Uiso 0.674(9) 1 d D U P A 1
O8A O 0.5457(8) 0.6026(17) 0.4793(7) 0.0647(17) Uiso 0.674(9) 1 d D U P A 1
N7A N 0.4352(7) 0.6180(13) 0.4805(5) 0.0304(15) Uiso 0.674(9) 1 d D U P A 1
O7B O 0.5425(14) 0.718(3) 0.4428(12) 0.0647(17) Uiso 0.326(9) 1 d D U P A 2
O8B O 0.4705(18) 0.587(3) 0.5454(10) 0.0647(17) Uiso 0.326(9) 1 d D U P A 2
N7B N 0.4533(13) 0.654(3) 0.4668(10) 0.0304(15) Uiso 0.326(9) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O2 1.948(3) . ?
Cr1 O1 1.959(4) . ?
Cr1 N2 2.066(4) . ?
Cr1 N4 2.076(4) . ?
Cr1 N3 2.077(4) . ?
Cr1 N1 2.078(4) . ?
O1 C14 1.277(6) . ?
O2 C16 1.268(6) . ?
O3 N6 1.228(6) . ?
O4 N6 1.280(5) . ?
O5 N6 1.243(6) . ?
N1 C1 1.490(7) . ?
N1 H1D 0.984(14) . ?
N1 H1E 0.980(14) . ?
N2 C2 1.495(6) . ?
N2 H2D 0.985(14) . ?
N2 H2E 0.990(14) . ?
N3 C7 1.500(7) . ?
N3 H3D 0.986(14) . ?
N3 H3E 0.992(14) . ?
N4 C8 1.497(7) . ?
N4 H4D 0.992(14) . ?
N4 H4E 0.984(14) . ?
N5 C18 1.150(7) . ?
C1 C2 1.517(7) . ?
C1 C6 1.531(7) . ?
C1 H1 1.0000 . ?
C2 C3 1.529(7) . ?
C2 H2 1.0000 . ?
C3 C4 1.529(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.516(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.541(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.524(8) . ?
C7 C8 1.528(8) . ?
C7 H7 1.0000 . ?
C8 C9 1.518(7) . ?
C8 H8 1.0000 . ?
C9 C10 1.522(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.531(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.519(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.492(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.422(6) . ?
C15 C16 1.411(7) . ?
C15 C18 1.431(6) . ?
C16 C17 1.515(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O6 N7A 1.217(8) . ?
O6 N7B 1.236(13) . ?
O7A N7A 1.233(11) . ?
O8A N7A 1.243(11) . ?
O7B N7B 1.220(15) . ?
O8B N7B 1.280(15) . ?

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
O2 Cr1 O1 89.82(15) . . ?
O2 Cr1 N2 94.33(17) . . ?
O1 Cr1 N2 90.13(17) . . ?
O2 Cr1 N4 85.43(17) . . ?
O1 Cr1 N4 174.47(17) . . ?
N2 Cr1 N4 93.05(18) . . ?
O2 Cr1 N3 91.42(17) . . ?
O1 Cr1 N3 94.11(16) . . ?
N2 Cr1 N3 172.86(17) . . ?
N4 Cr1 N3 83.2(2) . . ?
O2 Cr1 N1 176.28(17) . . ?
O1 Cr1 N1 88.25(16) . . ?
N2 Cr1 N1 82.50(19) . . ?
N4 Cr1 N1 96.65(18) . . ?
N3 Cr1 N1 91.89(18) . . ?
C14 O1 Cr1 128.6(3) . . ?
C16 O2 Cr1 130.1(3) . . ?
C1 N1 Cr1 107.5(3) . . ?
C1 N1 H1D 109(4) . . ?
Cr1 N1 H1D 110(4) . . ?
C1 N1 H1E 112(4) . . ?
Cr1 N1 H1E 107(4) . . ?
H1D N1 H1E 111(4) . . ?
C2 N2 Cr1 109.5(3) . . ?
C2 N2 H2D 107(4) . . ?
Cr1 N2 H2D 105(4) . . ?
C2 N2 H2E 113(4) . . ?
Cr1 N2 H2E 117(4) . . ?
H2D N2 H2E 105(3) . . ?
C7 N3 Cr1 109.6(3) . . ?
C7 N3 H3D 109(3) . . ?
Cr1 N3 H3D 107(4) . . ?
C7 N3 H3E 112(4) . . ?
Cr1 N3 H3E 113(4) . . ?
H3D N3 H3E 106(3) . . ?
C8 N4 Cr1 106.8(3) . . ?
C8 N4 H4D 106(4) . . ?
Cr1 N4 H4D 118(4) . . ?
C8 N4 H4E 112(4) . . ?
Cr1 N4 H4E 109(4) . . ?
H4D N4 H4E 105(3) . . ?
O3 N6 O5 122.0(5) . . ?
O3 N6 O4 119.6(5) . . ?
O5 N6 O4 118.3(4) . . ?
N1 C1 C2 106.2(4) . . ?
N1 C1 C6 113.3(4) . . ?
C2 C1 C6 111.9(4) . . ?
N1 C1 H1 108.4 . . ?
C2 C1 H1 108.4 . . ?
C6 C1 H1 108.4 . . ?
N2 C2 C1 106.9(4) . . ?
N2 C2 C3 113.3(4) . . ?
C1 C2 C3 111.6(4) . . ?
N2 C2 H2 108.3 . . ?
C1 C2 H2 108.3 . . ?
C3 C2 H2 108.3 . . ?
C4 C3 C2 111.7(4) . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 111.4(5) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 110.4(4) . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C1 C6 C5 109.7(4) . . ?
C1 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C1 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N3 C7 C12 112.1(5) . . ?
N3 C7 C8 108.7(4) . . ?
C12 C7 C8 112.0(4) . . ?
N3 C7 H7 107.9 . . ?
C12 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
N4 C8 C9 115.0(5) . . ?
N4 C8 C7 106.6(4) . . ?
C9 C8 C7 110.4(4) . . ?
N4 C8 H8 108.2 . . ?
C9 C8 H8 108.2 . . ?
C7 C8 H8 108.2 . . ?
C8 C9 C10 110.3(5) . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 110.5(5) . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C10 112.0(5) . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C7 110.7(6) . . ?
C11 C12 H12A 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C14 C15 123.7(4) . . ?
O1 C14 C13 117.0(4) . . ?
C15 C14 C13 119.3(4) . . ?
C16 C15 C14 124.4(4) . . ?
C16 C15 C18 119.1(4) . . ?
C14 C15 C18 116.6(4) . . ?
O2 C16 C15 123.2(4) . . ?
O2 C16 C17 114.9(4) . . ?
C15 C16 C17 121.9(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 C15 178.0(5) . . ?
O6 N7A O7A 120.0(8) . . ?
O6 N7A O8A 121.6(8) . . ?
O7A N7A O8A 118.3(9) . . ?
O7B N7B O6 120.6(14) . . ?
O7B N7B O8B 116.5(14) . . ?
O6 N7B O8B 121.3(14) . . ?

_refine_diff_density_max         1.562
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.110

_shelxl_version_number           2013-2

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1047811'
_audit_update_record             
;
2015-02-05 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            4
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C18 H34 Cr N5 O2),4(N O3), H2 O'
_chemical_formula_sum            'C36 H70 Cr2 N14 O17'
_chemical_formula_weight         1075.06

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

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   7.1767(5)
_cell_length_b                   12.5519(9)
_cell_length_c                   14.7649(10)
_cell_angle_alpha                100.4860(11)
_cell_angle_beta                 93.4647(11)
_cell_angle_gamma                106.3580(11)
_cell_volume                     1246.06(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4671
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      27.98

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.517
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6447
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec microsource'
_diffrn_source                   'multilayer optics'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19348
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.449
_diffrn_reflns_theta_max         31.099
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             14018
_reflns_number_gt                11919
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_max     0.839
_reflns_Friedel_fraction_full    0.989

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0660P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4886 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.015(10)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         14018
_refine_ls_number_parameters     691
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1367
_refine_ls_wR_factor_gt          0.1277
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.093
_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 0.25430(8) 0.43165(5) 0.67443(4) 0.01616(16) Uani 1 1 d . . . . .
O1 O 0.1516(5) 0.5609(3) 0.7046(2) 0.0196(7) Uani 1 1 d . . . . .
O2 O 0.3044(6) 0.4341(3) 0.8055(2) 0.0253(9) Uani 1 1 d . . . . .
N1 N 0.3562(7) 0.2914(4) 0.6463(3) 0.0201(9) Uani 1 1 d D . . . .
H1D H 0.388(7) 0.271(4) 0.5832(14) 0.024 Uiso 1 1 d D U . . .
H1E H 0.471(5) 0.310(4) 0.692(2) 0.024 Uiso 1 1 d D U . . .
N2 N -0.0093(7) 0.3088(4) 0.6709(4) 0.0258(10) Uani 1 1 d D . . . .
H2D H -0.044(7) 0.316(5) 0.7343(15) 0.031 Uiso 1 1 d D U . . .
H2E H -0.111(6) 0.324(5) 0.633(3) 0.031 Uiso 1 1 d D U . . .
N3 N 0.2114(7) 0.4431(4) 0.5367(3) 0.0222(9) Uani 1 1 d D . . . .
H3D H 0.207(7) 0.365(2) 0.508(3) 0.027 Uiso 1 1 d D U . . .
H3E H 0.080(4) 0.447(4) 0.517(4) 0.027 Uiso 1 1 d D U . . .
N4 N 0.5277(6) 0.5407(4) 0.6698(3) 0.0170(8) Uani 1 1 d D . . . .
H4D H 0.537(7) 0.616(2) 0.708(3) 0.020 Uiso 1 1 d D U . . .
H4E H 0.625(5) 0.512(4) 0.699(3) 0.020 Uiso 1 1 d D U . . .
N5 N 0.2061(7) 0.7347(4) 1.0200(3) 0.0269(10) Uani 1 1 d . . . . .
C1 C 0.2044(6) 0.1904(4) 0.6653(3) 0.0196(8) Uani 1 1 d . . . . .
H1 H 0.2074 0.1980 0.7340 0.024 Uiso 1 1 calc R U . . .
C2 C 0.0070(6) 0.1965(4) 0.6268(3) 0.0214(8) Uani 1 1 d . . . . .
H2 H 0.0056 0.1922 0.5584 0.026 Uiso 1 1 calc R U . . .
C3 C -0.1605(8) 0.0977(5) 0.6434(5) 0.0297(12) Uani 1 1 d . . . . .
H3A H -0.2866 0.1013 0.6151 0.036 Uiso 1 1 calc R U . . .
H3B H -0.1664 0.1031 0.7109 0.036 Uiso 1 1 calc R U . . .
C4 C -0.1258(8) -0.0155(4) 0.6000(4) 0.0368(12) Uani 1 1 d . . . . .
H4A H -0.2320 -0.0793 0.6122 0.044 Uiso 1 1 calc R U . . .
H4B H -0.1297 -0.0227 0.5319 0.044 Uiso 1 1 calc R U . . .
C5 C 0.0694(9) -0.0225(4) 0.6391(4) 0.0311(12) Uani 1 1 d . . . . .
H5A H 0.0896 -0.0946 0.6080 0.037 Uiso 1 1 calc R U . . .
H5B H 0.0692 -0.0222 0.7062 0.037 Uiso 1 1 calc R U . . .
C6 C 0.2377(8) 0.0782(4) 0.6247(4) 0.0220(10) Uani 1 1 d . . . . .
H6A H 0.3626 0.0750 0.6546 0.026 Uiso 1 1 calc R U . . .
H6B H 0.2478 0.0727 0.5575 0.026 Uiso 1 1 calc R U . . .
C7 C 0.3634(8) 0.5483(4) 0.5245(3) 0.0262(10) Uani 1 1 d . . . . .
H7 H 0.3295 0.6160 0.5577 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5550(7) 0.5464(4) 0.5724(3) 0.0221(8) Uani 1 1 d . . . . .
H8 H 0.5807 0.4746 0.5424 0.026 Uiso 1 1 calc R U . . .
C9 C 0.7294(10) 0.6451(5) 0.5631(4) 0.0412(16) Uani 1 1 d . . . . .
H9A H 0.8515 0.6348 0.5897 0.049 Uiso 1 1 calc R U . . .
H9B H 0.7156 0.7172 0.5980 0.049 Uiso 1 1 calc R U . . .
C10 C 0.7404(12) 0.6508(6) 0.4605(4) 0.063(2) Uani 1 1 d . . . . .
H10A H 0.8477 0.7184 0.4556 0.075 Uiso 1 1 calc R U . . .
H10B H 0.7706 0.5827 0.4275 0.075 Uiso 1 1 calc R U . . .
C11 C 0.5483(15) 0.6570(6) 0.4143(5) 0.063(3) Uani 1 1 d . . . . .
H11A H 0.5242 0.7286 0.4437 0.076 Uiso 1 1 calc R U . . .
H11B H 0.5591 0.6577 0.3479 0.076 Uiso 1 1 calc R U . . .
C12 C 0.3772(12) 0.5573(6) 0.4229(4) 0.0434(17) Uani 1 1 d . . . . .
H12A H 0.3934 0.4863 0.3872 0.052 Uiso 1 1 calc R U . . .
H12B H 0.2544 0.5667 0.3962 0.052 Uiso 1 1 calc R U . . .
C13 C 0.0808(8) 0.7223(4) 0.7846(4) 0.0269(12) Uani 1 1 d . . . . .
H13A H 0.0985 0.7467 0.7255 0.040 Uiso 1 1 calc R U . . .
H13B H 0.1545 0.7844 0.8356 0.040 Uiso 1 1 calc R U . . .
H13C H -0.0583 0.7016 0.7930 0.040 Uiso 1 1 calc R U . . .
C14 C 0.1527(7) 0.6230(4) 0.7842(3) 0.0181(9) Uani 1 1 d . . . . .
C15 C 0.2132(7) 0.5967(4) 0.8684(4) 0.0193(10) Uani 1 1 d . . . . .
C16 C 0.2809(8) 0.5024(4) 0.8754(4) 0.0242(11) Uani 1 1 d . . . . .
C17 C 0.3315(12) 0.4799(5) 0.9692(4) 0.0426(17) Uani 1 1 d . . . . .
H17A H 0.3501 0.4044 0.9616 0.064 Uiso 1 1 calc R U . . .
H17B H 0.2250 0.4830 1.0072 0.064 Uiso 1 1 calc R U . . .
H17C H 0.4524 0.5374 0.9999 0.064 Uiso 1 1 calc R U . . .
C18 C 0.2078(7) 0.6720(4) 0.9530(4) 0.0207(10) Uani 1 1 d . . . . .
Cr2 Cr 0.57476(7) 0.08129(5) 0.13492(4) 0.01462(15) Uani 1 1 d . . . . .
O3 O 0.5297(5) 0.0876(3) 0.0044(2) 0.0197(7) Uani 1 1 d . . . . .
O4 O 0.6700(5) -0.0508(3) 0.0972(2) 0.0179(7) Uani 1 1 d . . . . .
N6 N 0.4790(6) 0.2238(3) 0.1655(3) 0.0178(8) Uani 1 1 d D . . . .
H6D H 0.422(6) 0.230(4) 0.1055(17) 0.021 Uiso 1 1 d D U . . .
H6E H 0.382(5) 0.221(4) 0.209(2) 0.021 Uiso 1 1 d D U . . .
N7 N 0.8424(6) 0.1999(3) 0.1436(3) 0.0200(9) Uani 1 1 d D . . . .
H7D H 0.914(6) 0.207(4) 0.2044(16) 0.024 Uiso 1 1 d D U . . .
H7E H 0.919(6) 0.175(4) 0.096(2) 0.024 Uiso 1 1 d D U . . .
N8 N 0.6210(6) 0.0654(3) 0.2710(3) 0.0176(9) Uani 1 1 d D . . . .
H8D H 0.706(6) 0.017(3) 0.276(3) 0.021 Uiso 1 1 d D U . . .
H8E H 0.651(7) 0.126(3) 0.326(2) 0.021 Uiso 1 1 d D U . . .
N9 N 0.2994(7) -0.0263(4) 0.1414(3) 0.0198(9) Uani 1 1 d D . . . .
H9D H 0.198(5) 0.007(4) 0.162(3) 0.024 Uiso 1 1 d D U . . .
H9E H 0.239(7) -0.080(3) 0.082(2) 0.024 Uiso 1 1 d D U . . .
N10 N 0.6017(7) -0.2101(4) -0.2220(3) 0.0287(10) Uani 1 1 d . . . . .
C19 C 0.6502(7) 0.3286(3) 0.1881(3) 0.0204(8) Uani 1 1 d . . . . .
H19 H 0.7005 0.3411 0.2550 0.024 Uiso 1 1 calc R U . . .
C20 C 0.8102(7) 0.3096(4) 0.1305(3) 0.0206(8) Uani 1 1 d . . . . .
H20 H 0.7624 0.3009 0.0638 0.025 Uiso 1 1 calc R U . . .
C21 C 0.9912(9) 0.4108(5) 0.1560(4) 0.0308(13) Uani 1 1 d . . . . .
H21A H 1.0944 0.3974 0.1178 0.037 Uiso 1 1 calc R U . . .
H21B H 1.0410 0.4213 0.2220 0.037 Uiso 1 1 calc R U . . .
C22 C 0.9437(9) 0.5178(4) 0.1397(4) 0.0374(12) Uani 1 1 d . . . . .
H22A H 1.0620 0.5841 0.1587 0.045 Uiso 1 1 calc R U . . .
H22B H 0.9041 0.5095 0.0728 0.045 Uiso 1 1 calc R U . . .
C23 C 0.7794(10) 0.5380(4) 0.1947(4) 0.0344(13) Uani 1 1 d . . . . .
H23A H 0.8249 0.5552 0.2619 0.041 Uiso 1 1 calc R U . . .
H23B H 0.7451 0.6044 0.1798 0.041 Uiso 1 1 calc R U . . .
C24 C 0.5994(9) 0.4349(5) 0.1725(4) 0.0285(12) Uani 1 1 d . . . . .
H24A H 0.5444 0.4231 0.1070 0.034 Uiso 1 1 calc R U . . .
H24B H 0.4988 0.4481 0.2124 0.034 Uiso 1 1 calc R U . . .
C25 C 0.3166(6) -0.0872(3) 0.2173(3) 0.0182(8) Uani 1 1 d . . . . .
H25 H 0.3901 -0.1425 0.1967 0.022 Uiso 1 1 calc R U . . .
C26 C 0.4380(7) -0.0003(4) 0.3013(3) 0.0206(9) Uani 1 1 d . . . . .
H26 H 0.3623 0.0535 0.3228 0.025 Uiso 1 1 calc R U . . .
C27 C 0.4714(10) -0.0569(5) 0.3804(4) 0.0353(14) Uani 1 1 d . . . . .
H27A H 0.5442 0.0013 0.4352 0.042 Uiso 1 1 calc R U . . .
H27B H 0.5503 -0.1088 0.3621 0.042 Uiso 1 1 calc R U . . .
C28 C 0.2741(12) -0.1238(6) 0.4049(4) 0.0478(18) Uani 1 1 d . . . . .
H28A H 0.2964 -0.1632 0.4549 0.057 Uiso 1 1 calc R U . . .
H28B H 0.2008 -0.0705 0.4283 0.057 Uiso 1 1 calc R U . . .
C29 C 0.1533(10) -0.2102(5) 0.3219(4) 0.0484(17) Uani 1 1 d . . . . .
H29A H 0.0251 -0.2498 0.3395 0.058 Uiso 1 1 calc R U . . .
H29B H 0.2211 -0.2675 0.3015 0.058 Uiso 1 1 calc R U . . .
C30 C 0.1216(9) -0.1524(5) 0.2419(4) 0.0319(13) Uani 1 1 d . . . . .
H30A H 0.0479 -0.2103 0.1871 0.038 Uiso 1 1 calc R U . . .
H30B H 0.0439 -0.0999 0.2603 0.038 Uiso 1 1 calc R U . . .
C31 C 0.4951(8) 0.0494(5) -0.1575(3) 0.0255(11) Uani 1 1 d . . . . .
H31A H 0.3706 0.0671 -0.1567 0.038 Uiso 1 1 calc R U . . .
H31B H 0.4831 -0.0153 -0.2082 0.038 Uiso 1 1 calc R U . . .
H31C H 0.5981 0.1155 -0.1667 0.038 Uiso 1 1 calc R U . . .
C32 C 0.5462(7) 0.0204(4) -0.0673(3) 0.0178(9) Uani 1 1 d . . . . .
C33 C 0.6047(8) -0.0773(4) -0.0657(3) 0.0183(9) Uani 1 1 d . . . . .
C34 C 0.6652(7) -0.1074(4) 0.0171(3) 0.0192(10) Uani 1 1 d . . . . .
C35 C 0.7309(8) -0.2122(4) 0.0119(4) 0.0247(11) Uani 1 1 d . . . . .
H35A H 0.8673 -0.1950 -0.0012 0.037 Uiso 1 1 calc R U . . .
H35B H 0.6481 -0.2730 -0.0377 0.037 Uiso 1 1 calc R U . . .
H35C H 0.7201 -0.2367 0.0712 0.037 Uiso 1 1 calc R U . . .
C36 C 0.6068(8) -0.1503(5) -0.1522(4) 0.0246(11) Uani 1 1 d . . . . .
O5 O 0.7313(7) 0.5524(4) 0.8788(4) 0.0538(14) Uani 1 1 d . . . . .
O6 O 0.7264(6) 0.4111(4) 0.7695(3) 0.0330(9) Uani 1 1 d . . . . .
O7 O 0.6996(13) 0.3872(6) 0.9115(4) 0.102(3) Uani 1 1 d . . . . .
N11 N 0.7229(9) 0.4525(5) 0.8541(4) 0.0435(14) Uani 1 1 d . . . . .
O8 O 1.0351(7) 0.0798(5) -0.1149(3) 0.0622(15) Uani 1 1 d . . . . .
O9 O 1.1070(7) 0.1161(5) 0.0343(3) 0.0533(14) Uani 1 1 d . . . . .
O10 O 1.1026(8) -0.0406(4) -0.0525(4) 0.0534(13) Uani 1 1 d . . . . .
N12 N 1.0824(7) 0.0612(5) -0.0436(3) 0.0348(12) Uani 1 1 d . . . . .
O11 O 0.7939(7) 0.3816(4) 0.5270(4) 0.0534(14) Uani 1 1 d . . . . .
O12 O 0.6010(8) 0.2121(5) 0.4750(4) 0.0617(15) Uani 1 1 d D . . . .
O13 O 0.8016(6) 0.2920(3) 0.3886(3) 0.0382(9) Uani 1 1 d . . . . .
N13 N 0.7296(7) 0.2947(4) 0.4626(3) 0.0346(11) Uani 1 1 d . . . . .
O14A O 0.2802(11) 0.2824(5) 0.3336(6) 0.056(2) Uani 0.682(10) 1 d D . P A 1
O15A O 0.0682(11) 0.1214(7) 0.2786(5) 0.044(2) Uani 0.682(10) 1 d D . P A 1
O16A O 0.1380(12) 0.1870(8) 0.4276(4) 0.065(3) Uani 0.682(10) 1 d D . P A 1
N14A N 0.1600(12) 0.1951(9) 0.3477(4) 0.0224(16) Uani 0.682(10) 1 d D . P A 1
O14B O 0.252(2) 0.2527(12) 0.4048(11) 0.059(5) Uiso 0.318(10) 1 d D . P A 2
O15B O 0.130(2) 0.1617(12) 0.2693(8) 0.029(3) Uiso 0.318(10) 1 d D . P A 2
O16B O 0.0213(17) 0.0982(10) 0.3865(8) 0.036(3) Uiso 0.318(10) 1 d D . P A 2
N14B N 0.137(3) 0.1694(17) 0.3543(12) 0.046(9) Uiso 0.318(10) 1 d D . P A 2
O17 O 0.9532(10) 0.2763(6) 0.8665(5) 0.103(3) Uani 1 1 d . . . . .
H17D H 0.8719 0.3119 0.8808 0.123 Uiso 1 1 d R U . . .
H17E H 0.9788 0.2156 0.8724 0.123 Uiso 1 1 d 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 O2 1.939(4) . ?
Cr1 O1 1.956(3) . ?
Cr1 N4 2.065(4) . ?
Cr1 N2 2.068(5) . ?
Cr1 N1 2.074(4) . ?
Cr1 N3 2.075(4) . ?
O1 C14 1.285(6) . ?
O2 C16 1.269(6) . ?
N1 C1 1.504(6) . ?
N1 H1D 0.980(14) . ?
N1 H1E 0.982(14) . ?
N2 C2 1.480(6) . ?
N2 H2D 0.978(14) . ?
N2 H2E 0.977(14) . ?
N3 C7 1.506(7) . ?
N3 H3D 0.985(14) . ?
N3 H3E 0.987(14) . ?
N4 C8 1.475(6) . ?
N4 H4D 0.987(14) . ?
N4 H4E 0.980(14) . ?
N5 C18 1.150(7) . ?
C1 C6 1.517(6) . ?
C1 C2 1.522(6) . ?
C1 H1 1.0000 . ?
C2 C3 1.533(7) . ?
C2 H2 1.0000 . ?
C3 C4 1.542(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.515(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.541(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.516(7) . ?
C7 C12 1.533(7) . ?
C7 H7 1.0000 . ?
C8 C9 1.526(7) . ?
C8 H8 1.0000 . ?
C9 C10 1.535(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.529(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.517(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.477(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.416(7) . ?
C15 C16 1.418(7) . ?
C15 C18 1.433(7) . ?
C16 C17 1.506(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
Cr2 O3 1.954(3) . ?
Cr2 O4 1.968(3) . ?
Cr2 N7 2.052(4) . ?
Cr2 N8 2.071(4) . ?
Cr2 N9 2.075(5) . ?
Cr2 N6 2.077(4) . ?
O3 C32 1.261(6) . ?
O4 C34 1.258(6) . ?
N6 C19 1.493(6) . ?
N6 H6D 0.980(14) . ?
N6 H6E 0.974(14) . ?
N7 C20 1.503(6) . ?
N7 H7D 0.982(14) . ?
N7 H7E 0.981(14) . ?
N8 C26 1.484(6) . ?
N8 H8D 0.980(14) . ?
N8 H8E 0.972(14) . ?
N9 C25 1.484(6) . ?
N9 H9D 0.975(14) . ?
N9 H9E 0.987(14) . ?
N10 C36 1.150(7) . ?
C19 C20 1.515(6) . ?
C19 C24 1.530(7) . ?
C19 H19 1.0000 . ?
C20 C21 1.510(7) . ?
C20 H20 1.0000 . ?
C21 C22 1.530(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.525(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.518(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.512(7) . ?
C25 C26 1.527(6) . ?
C25 H25 1.0000 . ?
C26 C27 1.514(7) . ?
C26 H26 1.0000 . ?
C27 C28 1.531(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.513(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.531(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.494(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.407(7) . ?
C33 C34 1.421(7) . ?
C33 C36 1.435(7) . ?
C34 C35 1.508(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O5 N11 1.224(7) . ?
O6 N11 1.266(6) . ?
O7 N11 1.269(8) . ?
O8 N12 1.170(6) . ?
O9 N12 1.204(7) . ?
O10 N12 1.310(7) . ?
O11 N13 1.262(6) . ?
O12 N13 1.229(7) . ?
O13 N13 1.235(6) . ?
O14A N14A 1.250(12) . ?
O15A N14A 1.249(8) . ?
O16A N14A 1.218(9) . ?
O14B N14B 1.220(17) . ?
O15B N14B 1.238(17) . ?
O16B N14B 1.224(16) . ?
O17 H17D 0.8443 . ?
O17 H17E 0.8496 . ?

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
O2 Cr1 O1 90.12(14) . . ?
O2 Cr1 N4 93.56(17) . . ?
O1 Cr1 N4 90.24(16) . . ?
O2 Cr1 N2 88.5(2) . . ?
O1 Cr1 N2 95.63(16) . . ?
N4 Cr1 N2 173.79(18) . . ?
O2 Cr1 N1 88.26(16) . . ?
O1 Cr1 N1 177.63(18) . . ?
N4 Cr1 N1 91.60(17) . . ?
N2 Cr1 N1 82.59(18) . . ?
O2 Cr1 N3 175.37(19) . . ?
O1 Cr1 N3 86.74(16) . . ?
N4 Cr1 N3 83.06(18) . . ?
N2 Cr1 N3 95.2(2) . . ?
N1 Cr1 N3 94.98(18) . . ?
C14 O1 Cr1 129.0(3) . . ?
C16 O2 Cr1 129.6(3) . . ?
C1 N1 Cr1 108.6(3) . . ?
C1 N1 H1D 108(3) . . ?
Cr1 N1 H1D 117(3) . . ?
C1 N1 H1E 108(3) . . ?
Cr1 N1 H1E 104(3) . . ?
H1D N1 H1E 111(3) . . ?
C2 N2 Cr1 109.4(3) . . ?
C2 N2 H2D 116(3) . . ?
Cr1 N2 H2D 107(3) . . ?
C2 N2 H2E 108(3) . . ?
Cr1 N2 H2E 110(3) . . ?
H2D N2 H2E 107(3) . . ?
C7 N3 Cr1 107.0(3) . . ?
C7 N3 H3D 125(3) . . ?
Cr1 N3 H3D 98(3) . . ?
C7 N3 H3E 109(3) . . ?
Cr1 N3 H3E 114(3) . . ?
H3D N3 H3E 103(3) . . ?
C8 N4 Cr1 109.1(3) . . ?
C8 N4 H4D 112(3) . . ?
Cr1 N4 H4D 108(3) . . ?
C8 N4 H4E 112(3) . . ?
Cr1 N4 H4E 108(3) . . ?
H4D N4 H4E 107(3) . . ?
N1 C1 C6 113.2(4) . . ?
N1 C1 C2 106.6(4) . . ?
C6 C1 C2 111.7(4) . . ?
N1 C1 H1 108.4 . . ?
C6 C1 H1 108.4 . . ?
C2 C1 H1 108.4 . . ?
N2 C2 C1 107.0(4) . . ?
N2 C2 C3 112.7(4) . . ?
C1 C2 C3 111.3(4) . . ?
N2 C2 H2 108.6 . . ?
C1 C2 H2 108.6 . . ?
C3 C2 H2 108.6 . . ?
C2 C3 C4 109.3(4) . . ?
C2 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
C5 C4 C3 111.5(4) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 110.8(4) . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C1 C6 C5 111.1(4) . . ?
C1 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C1 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N3 C7 C8 106.2(4) . . ?
N3 C7 C12 113.5(5) . . ?
C8 C7 C12 112.0(5) . . ?
N3 C7 H7 108.3 . . ?
C8 C7 H7 108.3 . . ?
C12 C7 H7 108.3 . . ?
N4 C8 C7 107.7(4) . . ?
N4 C8 C9 112.9(4) . . ?
C7 C8 C9 113.5(4) . . ?
N4 C8 H8 107.5 . . ?
C7 C8 H8 107.5 . . ?
C9 C8 H8 107.5 . . ?
C8 C9 C10 110.0(5) . . ?
C8 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C9 111.5(6) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 111.6(5) . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C7 111.0(5) . . ?
C11 C12 H12A 109.4 . . ?
C7 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C7 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C14 C15 122.4(4) . . ?
O1 C14 C13 116.7(4) . . ?
C15 C14 C13 120.8(4) . . ?
C14 C15 C16 125.1(4) . . ?
C14 C15 C18 117.5(4) . . ?
C16 C15 C18 117.4(5) . . ?
O2 C16 C15 123.2(5) . . ?
O2 C16 C17 116.5(5) . . ?
C15 C16 C17 120.3(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 C15 178.2(6) . . ?
O3 Cr2 O4 89.28(14) . . ?
O3 Cr2 N7 88.73(17) . . ?
O4 Cr2 N7 95.23(16) . . ?
O3 Cr2 N8 176.93(16) . . ?
O4 Cr2 N8 87.94(15) . . ?
N7 Cr2 N8 92.80(17) . . ?
O3 Cr2 N9 96.17(17) . . ?
O4 Cr2 N9 90.09(16) . . ?
N7 Cr2 N9 172.82(19) . . ?
N8 Cr2 N9 82.56(17) . . ?
O3 Cr2 N6 86.86(16) . . ?
O4 Cr2 N6 175.83(17) . . ?
N7 Cr2 N6 83.12(17) . . ?
N8 Cr2 N6 95.96(17) . . ?
N9 Cr2 N6 91.88(17) . . ?
C32 O3 Cr2 129.5(3) . . ?
C34 O4 Cr2 128.8(3) . . ?
C19 N6 Cr2 109.9(3) . . ?
C19 N6 H6D 101(3) . . ?
Cr2 N6 H6D 104(3) . . ?
C19 N6 H6E 115(3) . . ?
Cr2 N6 H6E 116(3) . . ?
H6D N6 H6E 109(3) . . ?
C20 N7 Cr2 108.5(3) . . ?
C20 N7 H7D 113(3) . . ?
Cr2 N7 H7D 108(3) . . ?
C20 N7 H7E 110(3) . . ?
Cr2 N7 H7E 111(3) . . ?
H7D N7 H7E 107(3) . . ?
C26 N8 Cr2 111.0(3) . . ?
C26 N8 H8D 102(3) . . ?
Cr2 N8 H8D 111(3) . . ?
C26 N8 H8E 94(3) . . ?
Cr2 N8 H8E 126(3) . . ?
H8D N8 H8E 109(3) . . ?
C25 N9 Cr2 107.7(3) . . ?
C25 N9 H9D 100(3) . . ?
Cr2 N9 H9D 118(3) . . ?
C25 N9 H9E 111(3) . . ?
Cr2 N9 H9E 114(3) . . ?
H9D N9 H9E 105(3) . . ?
N6 C19 C20 108.8(3) . . ?
N6 C19 C24 113.2(4) . . ?
C20 C19 C24 110.2(4) . . ?
N6 C19 H19 108.1 . . ?
C20 C19 H19 108.1 . . ?
C24 C19 H19 108.1 . . ?
N7 C20 C21 114.1(4) . . ?
N7 C20 C19 107.5(4) . . ?
C21 C20 C19 110.5(4) . . ?
N7 C20 H20 108.2 . . ?
C21 C20 H20 108.2 . . ?
C19 C20 H20 108.2 . . ?
C20 C21 C22 110.1(5) . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.2 . . ?
C23 C22 C21 110.8(4) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 111.2(4) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C19 110.9(5) . . ?
C23 C24 H24A 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
N9 C25 C30 113.5(4) . . ?
N9 C25 C26 107.8(3) . . ?
C30 C25 C26 111.1(4) . . ?
N9 C25 H25 108.1 . . ?
C30 C25 H25 108.1 . . ?
C26 C25 H25 108.1 . . ?
N8 C26 C27 113.8(4) . . ?
N8 C26 C25 108.2(4) . . ?
C27 C26 C25 111.1(4) . . ?
N8 C26 H26 107.8 . . ?
C27 C26 H26 107.8 . . ?
C25 C26 H26 107.8 . . ?
C26 C27 C28 109.5(5) . . ?
C26 C27 H27A 109.8 . . ?
C28 C27 H27A 109.8 . . ?
C26 C27 H27B 109.8 . . ?
C28 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
C29 C28 C27 111.7(5) . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 C30 110.6(5) . . ?
C28 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C25 C30 C29 110.0(5) . . ?
C25 C30 H30A 109.7 . . ?
C29 C30 H30A 109.7 . . ?
C25 C30 H30B 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O3 C32 C33 124.0(4) . . ?
O3 C32 C31 115.5(4) . . ?
C33 C32 C31 120.4(5) . . ?
C32 C33 C34 123.8(4) . . ?
C32 C33 C36 118.6(5) . . ?
C34 C33 C36 117.7(5) . . ?
O4 C34 C33 123.9(4) . . ?
O4 C34 C35 116.0(4) . . ?
C33 C34 C35 120.1(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N10 C36 C33 177.7(6) . . ?
O5 N11 O6 120.3(6) . . ?
O5 N11 O7 120.7(6) . . ?
O6 N11 O7 118.9(6) . . ?
O8 N12 O9 131.7(7) . . ?
O8 N12 O10 112.0(6) . . ?
O9 N12 O10 116.2(5) . . ?
O12 N13 O13 120.5(5) . . ?
O12 N13 O11 119.9(6) . . ?
O13 N13 O11 119.6(5) . . ?
O16A N14A O15A 123.9(12) . . ?
O16A N14A O14A 118.3(8) . . ?
O15A N14A O14A 117.8(9) . . ?
O14B N14B O16B 121.1(16) . . ?
O14B N14B O15B 118.6(16) . . ?
O16B N14B O15B 120.2(16) . . ?
H17D O17 H17E 140.7 . . ?

_refine_diff_density_max         1.202
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.079

_shelxl_version_number           2013-2

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

data_6
_database_code_depnum_ccdc_archive 'CCDC 1047812'
_audit_update_record             
;
2015-02-05 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            6
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H26 Cr N4 O4, N O3, H2 O'
_chemical_formula_sum            'C18 H28 Cr N5 O8'
_chemical_formula_weight         494.45

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

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   9.5030(6)
_cell_length_b                   13.7410(9)
_cell_length_c                   19.6128(13)
_cell_angle_alpha                71.2181(11)
_cell_angle_beta                 83.8466(12)
_cell_angle_gamma                71.8161(11)
_cell_volume                     2303.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6048
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.07

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             1036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.549
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6634
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec microsource'
_diffrn_source                   'multilayer optics'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36098
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.194
_diffrn_reflns_theta_max         30.774
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             26058
_reflns_number_gt                21705
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_max     0.867
_reflns_Friedel_fraction_full    0.990

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0440P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 8661 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.003(7)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         26058
_refine_ls_number_parameters     1225
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1144
_refine_ls_wR_factor_gt          0.1044
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.002
_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 0.73807(6) 0.96081(5) 0.96791(3) 0.01568(13) Uani 1 1 d . . . . .
O1 O 0.5603(3) 1.0813(2) 0.96807(15) 0.0176(6) Uani 1 1 d . . . . .
O2 O 0.6214(3) 0.8946(2) 0.93024(15) 0.0186(6) Uani 1 1 d . . . . .
O3 O 0.9106(3) 0.8412(2) 0.96575(16) 0.0189(6) Uani 1 1 d . . . . .
O4 O 0.7905(3) 1.0404(2) 0.87179(15) 0.0179(6) Uani 1 1 d . . . . .
N1 N 0.1087(4) 1.0793(3) 0.8954(2) 0.0278(8) Uani 1 1 d . . . . .
N2 N 1.2067(4) 0.8723(3) 0.7539(2) 0.0262(8) Uani 1 1 d . . . . .
N3 N 0.7004(4) 0.8802(3) 1.07446(19) 0.0203(7) Uani 1 1 d D . . . .
H3D H 0.5940(19) 0.903(3) 1.086(2) 0.024 Uiso 1 1 d D U . . .
H3E H 0.732(4) 0.8015(12) 1.087(2) 0.024 Uiso 1 1 d D U . . .
N4 N 0.8544(4) 1.0261(3) 1.01530(18) 0.0166(7) Uani 1 1 d D . . . .
H4D H 0.958(2) 0.983(3) 1.019(2) 0.020 Uiso 1 1 d D U . . .
H4E H 0.842(5) 1.1011(14) 0.988(2) 0.020 Uiso 1 1 d D U . . .
C1 C 0.7962(5) 1.0157(3) 1.0902(2) 0.0182(8) Uani 1 1 d . . . . .
H1 H 0.6925 1.0645 1.0878 0.022 Uiso 1 1 calc R U . . .
C2 C 0.7925(5) 0.9004(3) 1.1227(2) 0.0190(8) Uani 1 1 d . . . . .
H2 H 0.8957 0.8519 1.1224 0.023 Uiso 1 1 calc R U . . .
C3 C 0.7369(5) 0.8783(4) 1.2001(2) 0.0270(10) Uani 1 1 d . . . . .
H3A H 0.7430 0.8012 1.2208 0.032 Uiso 1 1 calc R U . . .
H3B H 0.6318 0.9210 1.2014 0.032 Uiso 1 1 calc R U . . .
C4 C 0.8303(6) 0.9079(4) 1.2451(2) 0.0304(10) Uani 1 1 d . . . . .
H4A H 0.7891 0.8973 1.2946 0.037 Uiso 1 1 calc R U . . .
H4B H 0.9329 0.8593 1.2482 0.037 Uiso 1 1 calc R U . . .
C5 C 0.8329(5) 1.0232(4) 1.2129(2) 0.0275(10) Uani 1 1 d . . . . .
H5A H 0.8983 1.0380 1.2419 0.033 Uiso 1 1 calc R U . . .
H5B H 0.7318 1.0721 1.2147 0.033 Uiso 1 1 calc R U . . .
C6 C 0.8880(5) 1.0453(3) 1.1352(2) 0.0215(8) Uani 1 1 d . . . . .
H6A H 0.8814 1.1224 1.1145 0.026 Uiso 1 1 calc R U . . .
H6B H 0.9931 1.0028 1.1339 0.026 Uiso 1 1 calc R U . . .
C7 C 1.1123(5) 0.7203(3) 0.9281(2) 0.0252(9) Uani 1 1 d . . . . .
H7A H 1.1656 0.7023 0.9727 0.038 Uiso 1 1 calc R U . . .
H7B H 1.1827 0.7209 0.8878 0.038 Uiso 1 1 calc R U . . .
H7C H 1.0613 0.6665 0.9327 0.038 Uiso 1 1 calc R U . . .
C8 C 1.0017(4) 0.8284(3) 0.9148(2) 0.0185(8) Uani 1 1 d . . . . .
C9 C 1.0023(4) 0.9101(3) 0.8489(2) 0.0175(8) Uani 1 1 d . . . . .
C10 C 0.8972(4) 1.0136(3) 0.8308(2) 0.0179(8) Uani 1 1 d . . . . .
C11 C 0.9080(5) 1.0981(4) 0.7610(2) 0.0245(9) Uani 1 1 d . . . . .
H11A H 0.8140 1.1250 0.7353 0.037 Uiso 1 1 calc R U . . .
H11B H 0.9878 1.0668 0.7314 0.037 Uiso 1 1 calc R U . . .
H11C H 0.9293 1.1576 0.7708 0.037 Uiso 1 1 calc R U . . .
C12 C 1.1157(4) 0.8886(3) 0.7964(2) 0.0204(8) Uani 1 1 d . . . . .
C13 C 0.3157(5) 1.1978(3) 0.9537(2) 0.0213(8) Uani 1 1 d . . . . .
H13A H 0.3629 1.2415 0.9689 0.032 Uiso 1 1 calc R U . . .
H13B H 0.2390 1.1800 0.9889 0.032 Uiso 1 1 calc R U . . .
H13C H 0.2705 1.2384 0.9064 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4296(4) 1.0964(3) 0.9493(2) 0.0155(7) Uani 1 1 d . . . . .
C15 C 0.3874(4) 1.0241(3) 0.9245(2) 0.0176(8) Uani 1 1 d . . . . .
C16 C 0.4850(4) 0.9266(3) 0.9159(2) 0.0174(8) Uani 1 1 d . . . . .
C17 C 0.4271(5) 0.8589(3) 0.8871(2) 0.0242(9) Uani 1 1 d . . . . .
H17A H 0.4121 0.8920 0.8351 0.036 Uiso 1 1 calc R U . . .
H17B H 0.3326 0.8529 0.9107 0.036 Uiso 1 1 calc R U . . .
H17C H 0.4985 0.7870 0.8965 0.036 Uiso 1 1 calc R U . . .
C18 C 0.2340(5) 1.0522(3) 0.9080(2) 0.0195(8) Uani 1 1 d . . . . .
Cr2 Cr 0.24280(7) 0.55768(5) 0.76418(3) 0.01636(13) Uani 1 1 d . . . . .
O5 O 0.0656(3) 0.6785(2) 0.76509(15) 0.0172(6) Uani 1 1 d . . . . .
O6 O 0.1275(3) 0.4560(2) 0.80503(15) 0.0188(6) Uani 1 1 d . . . . .
O7 O 0.4141(3) 0.4352(2) 0.76557(17) 0.0225(7) Uani 1 1 d . . . . .
O8 O 0.2994(3) 0.5516(2) 0.85865(15) 0.0181(6) Uani 1 1 d . . . . .
N5 N -0.3890(4) 0.6089(3) 0.8314(2) 0.0277(8) Uani 1 1 d . . . . .
N6 N 0.7101(4) 0.2704(3) 0.9736(2) 0.0296(9) Uani 1 1 d . . . . .
N7 N 0.1963(4) 0.5755(3) 0.65940(19) 0.0224(8) Uani 1 1 d D . . . .
H7D H 0.257(4) 0.519(3) 0.640(2) 0.027 Uiso 1 1 d D U . . .
H7E H 0.093(2) 0.578(4) 0.659(3) 0.027 Uiso 1 1 d D U . . .
N8 N 0.3624(4) 0.6637(3) 0.71316(18) 0.0178(7) Uani 1 1 d D . . . .
H8D H 0.320(4) 0.731(2) 0.725(2) 0.021 Uiso 1 1 d D U . . .
H8E H 0.467(2) 0.641(3) 0.728(2) 0.021 Uiso 1 1 d D U . . .
C19 C 0.3656(5) 0.6819(3) 0.6337(2) 0.0192(8) Uani 1 1 d . . . . .
H19 H 0.4444 0.6204 0.6232 0.023 Uiso 1 1 calc R U . . .
C20 C 0.2184(5) 0.6798(3) 0.6130(2) 0.0202(8) Uani 1 1 d . . . . .
H20 H 0.1390 0.7396 0.6251 0.024 Uiso 1 1 calc R U . . .
C21 C 0.2113(5) 0.6966(4) 0.5326(2) 0.0266(9) Uani 1 1 d . . . . .
H21A H 0.1114 0.6995 0.5203 0.032 Uiso 1 1 calc R U . . .
H21B H 0.2842 0.6354 0.5200 0.032 Uiso 1 1 calc R U . . .
C22 C 0.2449(5) 0.8016(4) 0.4894(2) 0.0286(10) Uani 1 1 d . . . . .
H22A H 0.2449 0.8102 0.4373 0.034 Uiso 1 1 calc R U . . .
H22B H 0.1665 0.8631 0.4987 0.034 Uiso 1 1 calc R U . . .
C23 C 0.3953(5) 0.8023(4) 0.5100(2) 0.0286(10) Uani 1 1 d . . . . .
H23A H 0.4746 0.7443 0.4971 0.034 Uiso 1 1 calc R U . . .
H23B H 0.4129 0.8718 0.4825 0.034 Uiso 1 1 calc R U . . .
C24 C 0.4013(5) 0.7859(4) 0.5906(2) 0.0248(9) Uani 1 1 d . . . . .
H24A H 0.5013 0.7822 0.6033 0.030 Uiso 1 1 calc R U . . .
H24B H 0.3289 0.8476 0.6028 0.030 Uiso 1 1 calc R U . . .
C25 C 0.6066(5) 0.2750(4) 0.8048(3) 0.0324(11) Uani 1 1 d . . . . .
H25A H 0.5512 0.2256 0.8048 0.049 Uiso 1 1 calc R U . . .
H25B H 0.6802 0.2402 0.8432 0.049 Uiso 1 1 calc R U . . .
H25C H 0.6568 0.2939 0.7582 0.049 Uiso 1 1 calc R U . . .
C26 C 0.5023(5) 0.3746(3) 0.8170(2) 0.0223(9) Uani 1 1 d . . . . .
C27 C 0.5047(5) 0.3961(3) 0.8827(2) 0.0209(8) Uani 1 1 d . . . . .
C28 C 0.4043(4) 0.4865(3) 0.8995(2) 0.0182(8) Uani 1 1 d . . . . .
C29 C 0.4168(5) 0.5069(3) 0.9685(2) 0.0236(9) Uani 1 1 d . . . . .
H29A H 0.4244 0.5798 0.9582 0.035 Uiso 1 1 calc R U . . .
H29B H 0.5054 0.4545 0.9942 0.035 Uiso 1 1 calc R U . . .
H29C H 0.3288 0.4999 0.9983 0.035 Uiso 1 1 calc R U . . .
C30 C 0.6181(5) 0.3267(3) 0.9333(2) 0.0237(9) Uani 1 1 d . . . . .
C31 C -0.1810(4) 0.7823(3) 0.7760(2) 0.0201(8) Uani 1 1 d . . . . .
H31A H -0.1341 0.8401 0.7589 0.030 Uiso 1 1 calc R U . . .
H31B H -0.2273 0.7820 0.8231 0.030 Uiso 1 1 calc R U . . .
H31C H -0.2568 0.7940 0.7416 0.030 Uiso 1 1 calc R U . . .
C32 C -0.0661(4) 0.6761(3) 0.7825(2) 0.0162(8) Uani 1 1 d . . . . .
C33 C -0.1085(4) 0.5814(3) 0.8074(2) 0.0176(8) Uani 1 1 d . . . . .
C34 C -0.0105(5) 0.4757(3) 0.8177(2) 0.0195(8) Uani 1 1 d . . . . .
C35 C -0.0703(5) 0.3815(3) 0.8459(2) 0.0246(9) Uani 1 1 d . . . . .
H35A H 0.0054 0.3167 0.8411 0.037 Uiso 1 1 calc R U . . .
H35B H -0.1581 0.3946 0.8184 0.037 Uiso 1 1 calc R U . . .
H35C H -0.0975 0.3716 0.8968 0.037 Uiso 1 1 calc R U . . .
C36 C -0.2635(5) 0.5948(3) 0.8207(2) 0.0208(8) Uani 1 1 d . . . . .
Cr3 Cr 0.58682(7) 1.41803(5) 1.19891(3) 0.01706(13) Uani 1 1 d . . . . .
O9 O 0.7874(3) 1.3220(2) 1.19328(15) 0.0198(6) Uani 1 1 d . . . . .
O10 O 0.6273(3) 1.5247(2) 1.11221(15) 0.0195(6) Uani 1 1 d . . . . .
O11 O 0.5083(3) 1.3545(2) 1.14181(15) 0.0200(6) Uani 1 1 d . . . . .
O12 O 0.5444(3) 1.3123(2) 1.28631(15) 0.0203(6) Uani 1 1 d . . . . .
N9 N 1.0843(4) 1.4336(3) 0.9933(2) 0.0327(9) Uani 1 1 d . . . . .
N10 N 0.3379(5) 1.0549(3) 1.2598(2) 0.0362(10) Uani 1 1 d . . . . .
N11 N 0.3854(4) 1.5296(3) 1.20289(19) 0.0193(7) Uani 1 1 d D . . . .
H11D H 0.369(5) 1.588(3) 1.1564(14) 0.023 Uiso 1 1 d D U . . .
H11E H 0.303(3) 1.498(3) 1.210(2) 0.023 Uiso 1 1 d D U . . .
N12 N 0.6506(4) 1.4898(3) 1.26240(19) 0.0201(7) Uani 1 1 d D . . . .
H12D H 0.655(5) 1.449(3) 1.3140(9) 0.024 Uiso 1 1 d D U . . .
H12E H 0.750(2) 1.493(4) 1.246(2) 0.024 Uiso 1 1 d D U . . .
C37 C 0.3887(4) 1.5813(3) 1.2586(2) 0.0182(8) Uani 1 1 d . . . . .
H37 H 0.3785 1.5294 1.3068 0.022 Uiso 1 1 calc R U . . .
C38 C 0.5409(4) 1.5969(3) 1.2551(2) 0.0179(8) Uani 1 1 d . . . . .
H38 H 0.5540 1.6467 1.2065 0.021 Uiso 1 1 calc R U . . .
C39 C 0.5565(5) 1.6468(3) 1.3119(2) 0.0231(9) Uani 1 1 d . . . . .
H39A H 0.5492 1.5968 1.3605 0.028 Uiso 1 1 calc R U . . .
H39B H 0.6550 1.6588 1.3071 0.028 Uiso 1 1 calc R U . . .
C40 C 0.4363(5) 1.7533(4) 1.3033(3) 0.0278(10) Uani 1 1 d . . . . .
H40A H 0.4479 1.8053 1.2561 0.033 Uiso 1 1 calc R U . . .
H40B H 0.4460 1.7834 1.3416 0.033 Uiso 1 1 calc R U . . .
C41 C 0.2825(5) 1.7368(4) 1.3083(2) 0.0258(9) Uani 1 1 d . . . . .
H41A H 0.2678 1.6899 1.3571 0.031 Uiso 1 1 calc R U . . .
H41B H 0.2054 1.8070 1.3005 0.031 Uiso 1 1 calc R U . . .
C42 C 0.2659(5) 1.6857(3) 1.2525(2) 0.0227(9) Uani 1 1 d . . . . .
H42A H 0.1688 1.6711 1.2594 0.027 Uiso 1 1 calc R U . . .
H42B H 0.2680 1.7366 1.2037 0.027 Uiso 1 1 calc R U . . .
C43 C 0.4117(5) 1.2456(3) 1.1019(2) 0.0227(9) Uani 1 1 d . . . . .
H43A H 0.3301 1.3055 1.0754 0.034 Uiso 1 1 calc R U . . .
H43B H 0.3788 1.1811 1.1218 0.034 Uiso 1 1 calc R U . . .
H43C H 0.4957 1.2318 1.0691 0.034 Uiso 1 1 calc R U . . .
C44 C 0.4579(4) 1.2737(3) 1.1617(2) 0.0191(8) Uani 1 1 d . . . . .
C45 C 0.4450(5) 1.2145(3) 1.2349(2) 0.0199(8) Uani 1 1 d . . . . .
C46 C 0.4876(4) 1.2376(3) 1.2933(2) 0.0194(8) Uani 1 1 d . . . . .
C47 C 0.4695(5) 1.1692(4) 1.3690(2) 0.0275(10) Uani 1 1 d . . . . .
H47A H 0.5420 1.0979 1.3777 0.041 Uiso 1 1 calc R U . . .
H47B H 0.3692 1.1619 1.3755 0.041 Uiso 1 1 calc R U . . .
H47C H 0.4854 1.2034 1.4032 0.041 Uiso 1 1 calc R U . . .
C48 C 0.3854(5) 1.1257(3) 1.2494(2) 0.0242(9) Uani 1 1 d . . . . .
C49 C 1.0322(5) 1.2505(3) 1.1568(2) 0.0213(8) Uani 1 1 d . . . . .
H49A H 1.1066 1.2760 1.1710 0.032 Uiso 1 1 calc R U . . .
H49B H 1.0637 1.2326 1.1120 0.032 Uiso 1 1 calc R U . . .
H49C H 1.0215 1.1863 1.1948 0.032 Uiso 1 1 calc R U . . .
C50 C 0.8875(4) 1.3364(3) 1.1455(2) 0.0181(8) Uani 1 1 d . . . . .
C51 C 0.8668(4) 1.4285(3) 1.0844(2) 0.0182(8) Uani 1 1 d . . . . .
C52 C 0.7395(5) 1.5195(3) 1.0713(2) 0.0189(8) Uani 1 1 d . . . . .
C53 C 0.7317(5) 1.6154(3) 1.0068(2) 0.0236(9) Uani 1 1 d . . . . .
H53A H 0.6390 1.6718 1.0082 0.035 Uiso 1 1 calc R U . . .
H53B H 0.7351 1.5951 0.9630 0.035 Uiso 1 1 calc R U . . .
H53C H 0.8158 1.6423 1.0069 0.035 Uiso 1 1 calc R U . . .
C54 C 0.9878(5) 1.4320(3) 1.0336(2) 0.0241(9) Uani 1 1 d . . . . .
Cr4 Cr 0.08567(7) 0.22795(5) 0.52771(4) 0.02179(15) Uani 1 1 d . . . . .
O13 O 0.2856(4) 0.1275(3) 0.53200(16) 0.0244(7) Uani 1 1 d . . . . .
O14 O 0.1247(4) 0.2529(3) 0.61547(16) 0.0287(7) Uani 1 1 d . . . . .
O15 O 0.0049(3) 0.1109(3) 0.58260(16) 0.0264(7) Uani 1 1 d . . . . .
O16 O 0.0419(3) 0.2083(2) 0.43935(16) 0.0248(7) Uani 1 1 d . . . . .
N13 N 0.5802(5) 0.0511(4) 0.7321(3) 0.0453(12) Uani 1 1 d . . . . .
N14 N -0.1788(6) -0.0591(4) 0.4531(3) 0.0576(15) Uani 1 1 d . . . . .
N15 N -0.1124(4) 0.3451(3) 0.5246(2) 0.0237(8) Uani 1 1 d D . . . .
H15D H -0.171(4) 0.344(4) 0.4868(17) 0.028 Uiso 1 1 d D U . . .
H15E H -0.166(4) 0.337(4) 0.5708(13) 0.028 Uiso 1 1 d D U . . .
N16 N 0.1563(4) 0.3549(3) 0.4628(2) 0.0249(8) Uani 1 1 d D . . . .
H16D H 0.229(4) 0.373(4) 0.483(2) 0.030 Uiso 1 1 d D U . . .
H16E H 0.187(5) 0.336(4) 0.4183(15) 0.030 Uiso 1 1 d D U . . .
C55 C 0.0283(5) 0.4530(4) 0.4416(2) 0.0223(9) Uani 1 1 d . . . . .
H55 H -0.0212 0.4512 0.3997 0.027 Uiso 1 1 calc R U . . .
C56 C -0.0817(5) 0.4510(3) 0.5043(2) 0.0221(8) Uani 1 1 d . . . . .
H56 H -0.0333 0.4544 0.5459 0.026 Uiso 1 1 calc R U . . .
C57 C -0.2190(5) 0.5479(4) 0.4838(3) 0.0282(10) Uani 1 1 d . . . . .
H57A H -0.2708 0.5442 0.4440 0.034 Uiso 1 1 calc R U . . .
H57B H -0.2876 0.5469 0.5256 0.034 Uiso 1 1 calc R U . . .
C58 C -0.1759(5) 0.6517(4) 0.4606(3) 0.0339(11) Uani 1 1 d . . . . .
H58A H -0.1347 0.6590 0.5024 0.041 Uiso 1 1 calc R U . . .
H58B H -0.2655 0.7136 0.4446 0.041 Uiso 1 1 calc R U . . .
C59 C -0.0614(5) 0.6542(4) 0.3994(3) 0.0327(11) Uani 1 1 d . . . . .
H59A H -0.1068 0.6565 0.3556 0.039 Uiso 1 1 calc R U . . .
H59B H -0.0306 0.7202 0.3885 0.039 Uiso 1 1 calc R U . . .
C60 C 0.0734(5) 0.5564(4) 0.4194(2) 0.0259(9) Uani 1 1 d . . . . .
H60A H 0.1257 0.5586 0.4596 0.031 Uiso 1 1 calc R U . . .
H60B H 0.1422 0.5575 0.3777 0.031 Uiso 1 1 calc R U . . .
C61 C -0.0880(5) -0.0357(4) 0.6185(3) 0.0314(11) Uani 1 1 d . . . . .
H61A H -0.0025 -0.0790 0.6498 0.047 Uiso 1 1 calc R U . . .
H61B H -0.1179 -0.0816 0.5971 0.047 Uiso 1 1 calc R U . . .
H61C H -0.1704 -0.0044 0.6469 0.047 Uiso 1 1 calc R U . . .
C62 C -0.0470(5) 0.0525(4) 0.5599(2) 0.0259(9) Uani 1 1 d . . . . .
C63 C -0.0653(5) 0.0668(3) 0.4871(2) 0.0242(9) Uani 1 1 d . . . . .
C64 C -0.0214(5) 0.1459(3) 0.4297(2) 0.0228(9) Uani 1 1 d . . . . .
C65 C -0.0465(6) 0.1573(4) 0.3529(3) 0.0357(12) Uani 1 1 d . . . . .
H65A H -0.0397 0.2276 0.3218 0.053 Uiso 1 1 calc R U . . .
H65B H -0.1450 0.1514 0.3484 0.053 Uiso 1 1 calc R U . . .
H65C H 0.0289 0.1003 0.3382 0.053 Uiso 1 1 calc R U . . .
C66 C -0.1285(6) -0.0033(4) 0.4683(3) 0.0354(11) Uani 1 1 d . . . . .
C67 C 0.5293(5) 0.0212(4) 0.5670(3) 0.0304(10) Uani 1 1 d . . . . .
H67A H 0.5161 -0.0122 0.5318 0.046 Uiso 1 1 calc R U . . .
H67B H 0.5651 -0.0347 0.6124 0.046 Uiso 1 1 calc R U . . .
H67C H 0.6017 0.0611 0.5483 0.046 Uiso 1 1 calc R U . . .
C68 C 0.3850(5) 0.0964(3) 0.5797(2) 0.0238(9) Uani 1 1 d . . . . .
C69 C 0.3637(5) 0.1313(4) 0.6415(2) 0.0263(9) Uani 1 1 d . . . . .
C70 C 0.2376(5) 0.2098(4) 0.6556(2) 0.0260(9) Uani 1 1 d . . . . .
C71 C 0.2308(6) 0.2474(4) 0.7196(3) 0.0339(11) Uani 1 1 d . . . . .
H71A H 0.1348 0.3007 0.7210 0.051 Uiso 1 1 calc R U . . .
H71B H 0.3104 0.2801 0.7163 0.051 Uiso 1 1 calc R U . . .
H71C H 0.2428 0.1861 0.7636 0.051 Uiso 1 1 calc R U . . .
C72 C 0.4841(5) 0.0872(4) 0.6919(3) 0.0311(10) Uani 1 1 d . . . . .
O17 O 0.1256(4) 0.4502(3) 0.19311(16) 0.0295(7) Uani 1 1 d . . . . .
O18 O 0.1978(3) 0.3936(3) 0.30382(16) 0.0282(7) Uani 1 1 d . . . . .
O19 O -0.0318(4) 0.4266(3) 0.2800(2) 0.0452(10) Uani 1 1 d . . . . .
N17 N 0.0953(4) 0.4241(3) 0.2595(2) 0.0232(8) Uani 1 1 d . . . . .
O20 O 0.6802(3) 0.3527(3) 0.41835(17) 0.0288(7) Uani 1 1 d . . . . .
O21 O 0.5791(5) 0.2836(3) 0.5197(2) 0.0490(10) Uani 1 1 d . . . . .
O22 O 0.4433(4) 0.4112(4) 0.4356(2) 0.0532(11) Uani 1 1 d . . . . .
N18 N 0.5660(5) 0.3491(3) 0.4579(2) 0.0311(9) Uani 1 1 d . . . . .
O23 O 0.4049(5) 0.7827(3) 1.0691(2) 0.0541(11) Uani 1 1 d . . . . .
O24 O 0.2174(6) 0.7228(3) 1.0768(2) 0.0609(13) Uani 1 1 d . . . . .
O25 O 0.1851(4) 0.8917(3) 1.0642(2) 0.0367(8) Uani 1 1 d . . . . .
N19 N 0.2676(5) 0.7984(3) 1.0699(2) 0.0343(10) Uani 1 1 d . . . . .
O1W O 0.3714(4) 0.9890(3) 1.1127(2) 0.0378(8) Uani 1 1 d D . . . .
H1W1 H 0.316(5) 0.963(4) 1.094(2) 0.045 Uiso 1 1 d D U . . .
H1W2 H 0.352(6) 0.987(5) 1.1572(16) 0.045 Uiso 1 1 d D U . . .
O2W O 0.9309(5) 0.6563(3) 0.1193(2) 0.0486(10) Uani 1 1 d D . . . .
H2W1 H 0.971(6) 0.591(2) 0.142(3) 0.058 Uiso 1 1 d D U . . .
H2W2 H 0.989(6) 0.694(4) 0.094(3) 0.058 Uiso 1 1 d D U . . .
O3W O 0.4495(6) 0.4133(4) 0.6126(3) 0.0696(14) Uani 1 1 d . . . . .
H3W1 H 0.4881 0.3748 0.5851 0.083 Uiso 1 1 d R U . . .
H3W2 H 0.5403 0.4131 0.6271 0.083 Uiso 1 1 d R U . . .
O26A O 0.9333(7) 0.4752(6) 0.6698(4) 0.0246(15) Uiso 0.494(7) 1 d D . P A 1
O27A O 0.7012(9) 0.5661(7) 0.6725(5) 0.031(2) Uiso 0.494(7) 1 d D . P A 1
O28 O 0.7552(8) 0.4119(6) 0.6612(4) 0.0303(17) Uiso 0.494(7) 1 d D . P A 1
N20 N 0.7996(7) 0.4875(5) 0.6640(4) 0.0213(17) Uiso 0.494(7) 1 d D . P A 1
O4W O 0.8398(8) 0.7423(7) 0.6165(4) 0.0367(19) Uiso 0.494(7) 1 d . . P A 1
H4W1 H 0.8001 0.6917 0.6326 0.044 Uiso 0.494(7) 1 d R U P A 1
H4W2 H 0.7936 0.7830 0.5780 0.044 Uiso 0.494(7) 1 d R U P A 1
O26B O 0.9334(7) 0.5227(6) 0.6557(4) 0.0322(17) Uiso 0.506(7) 1 d D . P A 2
O27B O 0.6995(9) 0.5876(8) 0.6562(5) 0.035(2) Uiso 0.506(7) 1 d D . P A 2
O29 O 0.8278(10) 0.6898(7) 0.6410(5) 0.053(2) Uiso 0.506(7) 1 d D . P A 2
N21 N 0.8197(8) 0.5996(6) 0.6538(4) 0.032(2) Uiso 0.506(7) 1 d D . P A 2
O5W O 0.7782(9) 0.3647(7) 0.6637(4) 0.042(2) Uiso 0.506(7) 1 d . . P A 2
H5W1 H 0.7546 0.4306 0.6616 0.050 Uiso 0.506(7) 1 d R U P A 2
H5W2 H 0.8676 0.3647 0.6637 0.050 Uiso 0.506(7) 1 d R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O3 1.933(3) . ?
Cr1 O4 1.952(3) . ?
Cr1 O2 1.959(3) . ?
Cr1 O1 1.963(3) . ?
Cr1 N4 2.066(3) . ?
Cr1 N3 2.078(4) . ?
O1 C14 1.269(5) . ?
O2 C16 1.263(5) . ?
O3 C8 1.269(5) . ?
O4 C10 1.262(5) . ?
N1 C18 1.159(5) . ?
N2 C12 1.157(5) . ?
N3 C2 1.495(5) . ?
N3 H3D 0.983(14) . ?
N3 H3E 0.980(14) . ?
N4 C1 1.491(5) . ?
N4 H4D 0.973(14) . ?
N4 H4E 0.973(14) . ?
C1 C2 1.516(5) . ?
C1 C6 1.523(6) . ?
C1 H1 1.0000 . ?
C2 C3 1.519(6) . ?
C2 H2 1.0000 . ?
C3 C4 1.536(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.512(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.523(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.487(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.414(6) . ?
C9 C10 1.418(5) . ?
C9 C12 1.439(6) . ?
C10 C11 1.501(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.496(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.409(6) . ?
C15 C16 1.422(6) . ?
C15 C18 1.431(6) . ?
C16 C17 1.487(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
Cr2 O7 1.937(3) . ?
Cr2 O8 1.953(3) . ?
Cr2 O6 1.960(3) . ?
Cr2 O5 1.964(3) . ?
Cr2 N8 2.066(3) . ?
Cr2 N7 2.069(4) . ?
O5 C32 1.269(5) . ?
O6 C34 1.267(5) . ?
O7 C26 1.271(5) . ?
O8 C28 1.260(5) . ?
N5 C36 1.155(6) . ?
N6 C30 1.149(6) . ?
N7 C20 1.495(5) . ?
N7 H7D 0.975(14) . ?
N7 H7E 0.975(14) . ?
N8 C19 1.495(5) . ?
N8 H8D 0.986(14) . ?
N8 H8E 0.989(14) . ?
C19 C20 1.508(6) . ?
C19 C24 1.529(6) . ?
C19 H19 1.0000 . ?
C20 C21 1.526(6) . ?
C20 H20 1.0000 . ?
C21 C22 1.531(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.530(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.529(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.492(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.416(6) . ?
C27 C28 1.421(6) . ?
C27 C30 1.426(6) . ?
C28 C29 1.491(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.501(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.403(5) . ?
C33 C34 1.423(6) . ?
C33 C36 1.431(6) . ?
C34 C35 1.495(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Cr3 O11 1.946(3) . ?
Cr3 O10 1.948(3) . ?
Cr3 O12 1.956(3) . ?
Cr3 O9 1.966(3) . ?
Cr3 N12 2.053(4) . ?
Cr3 N11 2.057(4) . ?
O9 C50 1.276(5) . ?
O10 C52 1.261(5) . ?
O11 C44 1.275(5) . ?
O12 C46 1.265(5) . ?
N9 C54 1.146(6) . ?
N10 C48 1.148(6) . ?
N11 C37 1.491(5) . ?
N11 H11D 0.988(14) . ?
N11 H11E 0.985(14) . ?
N12 C38 1.488(5) . ?
N12 H12D 0.983(14) . ?
N12 H12E 0.976(14) . ?
C37 C38 1.518(5) . ?
C37 C42 1.520(6) . ?
C37 H37 1.0000 . ?
C38 C39 1.524(6) . ?
C38 H38 1.0000 . ?
C39 C40 1.521(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.536(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.520(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.492(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.418(5) . ?
C45 C46 1.411(6) . ?
C45 C48 1.436(6) . ?
C46 C47 1.506(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C49 C50 1.489(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.412(5) . ?
C51 C52 1.417(6) . ?
C51 C54 1.441(6) . ?
C52 C53 1.493(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
Cr4 O16 1.943(3) . ?
Cr4 O15 1.952(3) . ?
Cr4 O14 1.953(3) . ?
Cr4 O13 1.961(3) . ?
Cr4 N15 2.051(4) . ?
Cr4 N16 2.058(4) . ?
O13 C68 1.277(5) . ?
O14 C70 1.267(5) . ?
O15 C62 1.269(5) . ?
O16 C64 1.259(5) . ?
N13 C72 1.149(6) . ?
N14 C66 1.144(7) . ?
N15 C56 1.493(6) . ?
N15 H15D 0.979(14) . ?
N15 H15E 0.979(14) . ?
N16 C55 1.481(6) . ?
N16 H16D 0.971(14) . ?
N16 H16E 0.975(14) . ?
C55 C56 1.524(6) . ?
C55 C60 1.528(6) . ?
C55 H55 1.0000 . ?
C56 C57 1.523(6) . ?
C56 H56 1.0000 . ?
C57 C58 1.522(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.531(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.515(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.499(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.398(6) . ?
C63 C64 1.420(6) . ?
C63 C66 1.438(7) . ?
C64 C65 1.502(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C67 C68 1.489(6) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.415(6) . ?
C69 C70 1.410(7) . ?
C69 C72 1.442(6) . ?
C70 C71 1.492(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
O17 N17 1.261(4) . ?
O18 N17 1.254(4) . ?
O19 N17 1.224(5) . ?
O20 N18 1.269(5) . ?
O21 N18 1.246(5) . ?
O22 N18 1.236(5) . ?
O23 N19 1.254(6) . ?
O24 N19 1.237(6) . ?
O25 N19 1.252(5) . ?
O1W H1W1 0.89(2) . ?
O1W H1W2 0.87(2) . ?
O2W H2W1 0.84(3) . ?
O2W H2W2 0.88(3) . ?
O3W H3W1 0.8501 . ?
O3W H3W2 0.9363 . ?
O26A N20 1.242(8) . ?
O27A N20 1.233(9) . ?
O28 N20 1.255(8) . ?
O4W H4W1 0.8499 . ?
O4W H4W2 0.8499 . ?
O26B N21 1.248(9) . ?
O27B N21 1.198(9) . ?
O29 N21 1.209(9) . ?
O5W H5W1 0.8499 . ?
O5W H5W2 0.8501 . ?

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
O3 Cr1 O4 89.21(12) . . ?
O3 Cr1 O2 88.64(12) . . ?
O4 Cr1 O2 92.96(12) . . ?
O3 Cr1 O1 178.36(13) . . ?
O4 Cr1 O1 90.26(12) . . ?
O2 Cr1 O1 89.83(12) . . ?
O3 Cr1 N4 92.24(13) . . ?
O4 Cr1 N4 91.35(13) . . ?
O2 Cr1 N4 175.62(13) . . ?
O1 Cr1 N4 89.33(13) . . ?
O3 Cr1 N3 89.43(14) . . ?
O4 Cr1 N3 173.73(13) . . ?
O2 Cr1 N3 93.12(13) . . ?
O1 Cr1 N3 91.26(13) . . ?
N4 Cr1 N3 82.60(14) . . ?
C14 O1 Cr1 128.8(3) . . ?
C16 O2 Cr1 129.5(3) . . ?
C8 O3 Cr1 129.7(3) . . ?
C10 O4 Cr1 130.5(3) . . ?
C2 N3 Cr1 109.3(2) . . ?
C2 N3 H3D 112(3) . . ?
Cr1 N3 H3D 110(3) . . ?
C2 N3 H3E 103(3) . . ?
Cr1 N3 H3E 115(3) . . ?
H3D N3 H3E 108(3) . . ?
C1 N4 Cr1 107.4(2) . . ?
C1 N4 H4D 107(3) . . ?
Cr1 N4 H4D 109(3) . . ?
C1 N4 H4E 111(3) . . ?
Cr1 N4 H4E 110(3) . . ?
H4D N4 H4E 113(3) . . ?
N4 C1 C2 106.3(3) . . ?
N4 C1 C6 112.9(3) . . ?
C2 C1 C6 111.8(3) . . ?
N4 C1 H1 108.6 . . ?
C2 C1 H1 108.6 . . ?
C6 C1 H1 108.6 . . ?
N3 C2 C1 107.3(3) . . ?
N3 C2 C3 113.1(3) . . ?
C1 C2 C3 111.8(3) . . ?
N3 C2 H2 108.2 . . ?
C1 C2 H2 108.2 . . ?
C3 C2 H2 108.2 . . ?
C2 C3 C4 110.2(4) . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 C3 111.7(4) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 C6 111.4(4) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C1 C6 C5 110.8(4) . . ?
C1 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C8 C9 123.6(4) . . ?
O3 C8 C7 116.0(4) . . ?
C9 C8 C7 120.5(4) . . ?
C8 C9 C10 124.0(4) . . ?
C8 C9 C12 118.9(4) . . ?
C10 C9 C12 117.1(4) . . ?
O4 C10 C9 122.6(4) . . ?
O4 C10 C11 116.2(4) . . ?
C9 C10 C11 121.2(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C9 179.4(5) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C14 C15 123.8(4) . . ?
O1 C14 C13 117.1(4) . . ?
C15 C14 C13 119.1(4) . . ?
C14 C15 C16 124.9(4) . . ?
C14 C15 C18 116.4(4) . . ?
C16 C15 C18 118.8(4) . . ?
O2 C16 C15 123.1(4) . . ?
O2 C16 C17 117.4(4) . . ?
C15 C16 C17 119.5(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 C15 176.8(5) . . ?
O7 Cr2 O8 89.04(12) . . ?
O7 Cr2 O6 87.83(12) . . ?
O8 Cr2 O6 93.29(12) . . ?
O7 Cr2 O5 178.03(13) . . ?
O8 Cr2 O5 90.50(12) . . ?
O6 Cr2 O5 90.29(12) . . ?
O7 Cr2 N8 91.44(13) . . ?
O8 Cr2 N8 91.22(13) . . ?
O6 Cr2 N8 175.41(14) . . ?
O5 Cr2 N8 90.49(13) . . ?
O7 Cr2 N7 91.08(15) . . ?
O8 Cr2 N7 173.82(13) . . ?
O6 Cr2 N7 92.89(13) . . ?
O5 Cr2 N7 89.58(14) . . ?
N8 Cr2 N7 82.60(14) . . ?
C32 O5 Cr2 128.3(3) . . ?
C34 O6 Cr2 128.7(3) . . ?
C26 O7 Cr2 129.2(3) . . ?
C28 O8 Cr2 130.8(3) . . ?
C20 N7 Cr2 107.3(3) . . ?
C20 N7 H7D 108(3) . . ?
Cr2 N7 H7D 116(3) . . ?
C20 N7 H7E 110(3) . . ?
Cr2 N7 H7E 107(3) . . ?
H7D N7 H7E 109(3) . . ?
C19 N8 Cr2 109.9(2) . . ?
C19 N8 H8D 112(3) . . ?
Cr2 N8 H8D 110(3) . . ?
C19 N8 H8E 106(3) . . ?
Cr2 N8 H8E 116(3) . . ?
H8D N8 H8E 103(3) . . ?
N8 C19 C20 107.8(3) . . ?
N8 C19 C24 112.6(3) . . ?
C20 C19 C24 112.0(4) . . ?
N8 C19 H19 108.1 . . ?
C20 C19 H19 108.1 . . ?
C24 C19 H19 108.1 . . ?
N7 C20 C19 106.6(3) . . ?
N7 C20 C21 113.5(3) . . ?
C19 C20 C21 111.8(3) . . ?
N7 C20 H20 108.2 . . ?
C19 C20 H20 108.3 . . ?
C21 C20 H20 108.3 . . ?
C20 C21 C22 109.9(4) . . ?
C20 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C23 C22 C21 111.1(4) . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 110.9(4) . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.0 . . ?
C19 C24 C23 110.0(4) . . ?
C19 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
C19 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O7 C26 C27 124.2(4) . . ?
O7 C26 C25 115.6(4) . . ?
C27 C26 C25 120.2(4) . . ?
C26 C27 C28 123.4(4) . . ?
C26 C27 C30 118.5(4) . . ?
C28 C27 C30 118.0(4) . . ?
O8 C28 C27 122.7(4) . . ?
O8 C28 C29 116.6(4) . . ?
C27 C28 C29 120.7(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 C27 179.4(5) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O5 C32 C33 124.1(4) . . ?
O5 C32 C31 116.7(3) . . ?
C33 C32 C31 119.2(3) . . ?
C32 C33 C34 124.9(4) . . ?
C32 C33 C36 116.2(4) . . ?
C34 C33 C36 118.8(4) . . ?
O6 C34 C33 123.4(4) . . ?
O6 C34 C35 117.2(4) . . ?
C33 C34 C35 119.4(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 C33 177.8(5) . . ?
O11 Cr3 O10 91.06(12) . . ?
O11 Cr3 O12 89.23(12) . . ?
O10 Cr3 O12 179.32(13) . . ?
O11 Cr3 O9 91.07(12) . . ?
O10 Cr3 O9 89.72(12) . . ?
O12 Cr3 O9 90.88(12) . . ?
O11 Cr3 N12 174.87(14) . . ?
O10 Cr3 N12 90.77(13) . . ?
O12 Cr3 N12 88.90(13) . . ?
O9 Cr3 N12 93.73(13) . . ?
O11 Cr3 N11 92.63(13) . . ?
O10 Cr3 N11 86.63(13) . . ?
O12 Cr3 N11 92.75(13) . . ?
O9 Cr3 N11 174.84(14) . . ?
N12 Cr3 N11 82.69(14) . . ?
C50 O9 Cr3 128.7(3) . . ?
C52 O10 Cr3 130.0(3) . . ?
C44 O11 Cr3 130.0(3) . . ?
C46 O12 Cr3 129.7(3) . . ?
C37 N11 Cr3 109.8(2) . . ?
C37 N11 H11D 106(3) . . ?
Cr3 N11 H11D 109(3) . . ?
C37 N11 H11E 113(3) . . ?
Cr3 N11 H11E 112(3) . . ?
H11D N11 H11E 107(3) . . ?
C38 N12 Cr3 109.0(2) . . ?
C38 N12 H12D 107(3) . . ?
Cr3 N12 H12D 114(3) . . ?
C38 N12 H12E 114(3) . . ?
Cr3 N12 H12E 106(3) . . ?
H12D N12 H12E 108(3) . . ?
N11 C37 C38 107.3(3) . . ?
N11 C37 C42 114.7(3) . . ?
C38 C37 C42 111.7(3) . . ?
N11 C37 H37 107.6 . . ?
C38 C37 H37 107.6 . . ?
C42 C37 H37 107.6 . . ?
N12 C38 C37 106.6(3) . . ?
N12 C38 C39 113.7(3) . . ?
C37 C38 C39 111.2(3) . . ?
N12 C38 H38 108.4 . . ?
C37 C38 H38 108.4 . . ?
C39 C38 H38 108.4 . . ?
C40 C39 C38 110.7(3) . . ?
C40 C39 H39A 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C39 C40 C41 110.2(4) . . ?
C39 C40 H40A 109.6 . . ?
C41 C40 H40A 109.6 . . ?
C39 C40 H40B 109.6 . . ?
C41 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C42 C41 C40 111.2(4) . . ?
C42 C41 H41A 109.4 . . ?
C40 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C37 C42 C41 111.5(3) . . ?
C37 C42 H42A 109.3 . . ?
C41 C42 H42A 109.3 . . ?
C37 C42 H42B 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O11 C44 C45 123.3(4) . . ?
O11 C44 C43 115.0(4) . . ?
C45 C44 C43 121.7(4) . . ?
C46 C45 C44 123.8(4) . . ?
C46 C45 C48 118.9(4) . . ?
C44 C45 C48 117.3(4) . . ?
O12 C46 C45 123.9(4) . . ?
O12 C46 C47 116.6(4) . . ?
C45 C46 C47 119.5(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N10 C48 C45 178.9(5) . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O9 C50 C51 123.3(4) . . ?
O9 C50 C49 116.8(4) . . ?
C51 C50 C49 119.9(4) . . ?
C50 C51 C52 125.0(4) . . ?
C50 C51 C54 117.1(4) . . ?
C52 C51 C54 117.8(4) . . ?
O10 C52 C51 123.0(4) . . ?
O10 C52 C53 116.2(4) . . ?
C51 C52 C53 120.9(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N9 C54 C51 179.2(5) . . ?
O16 Cr4 O15 89.12(13) . . ?
O16 Cr4 O14 177.95(14) . . ?
O15 Cr4 O14 91.84(13) . . ?
O16 Cr4 O13 92.08(13) . . ?
O15 Cr4 O13 91.21(13) . . ?
O14 Cr4 O13 89.72(13) . . ?
O16 Cr4 N15 91.98(14) . . ?
O15 Cr4 N15 93.89(14) . . ?
O14 Cr4 N15 86.14(15) . . ?
O13 Cr4 N15 173.53(15) . . ?
O16 Cr4 N16 86.49(14) . . ?
O15 Cr4 N16 174.70(15) . . ?
O14 Cr4 N16 92.46(15) . . ?
O13 Cr4 N16 91.91(14) . . ?
N15 Cr4 N16 83.30(15) . . ?
C68 O13 Cr4 129.0(3) . . ?
C70 O14 Cr4 129.8(3) . . ?
C62 O15 Cr4 129.1(3) . . ?
C64 O16 Cr4 130.4(3) . . ?
C56 N15 Cr4 108.1(3) . . ?
C56 N15 H15D 109(3) . . ?
Cr4 N15 H15D 107(3) . . ?
C56 N15 H15E 107(3) . . ?
Cr4 N15 H15E 114(3) . . ?
H15D N15 H15E 112(3) . . ?
C55 N16 Cr4 109.8(3) . . ?
C55 N16 H16D 107(3) . . ?
Cr4 N16 H16D 116(3) . . ?
C55 N16 H16E 104(3) . . ?
Cr4 N16 H16E 104(3) . . ?
H16D N16 H16E 115(3) . . ?
N16 C55 C56 108.5(3) . . ?
N16 C55 C60 112.7(3) . . ?
C56 C55 C60 110.6(4) . . ?
N16 C55 H55 108.3 . . ?
C56 C55 H55 108.3 . . ?
C60 C55 H55 108.3 . . ?
N15 C56 C57 114.2(4) . . ?
N15 C56 C55 106.6(3) . . ?
C57 C56 C55 110.5(3) . . ?
N15 C56 H56 108.4 . . ?
C57 C56 H56 108.4 . . ?
C55 C56 H56 108.4 . . ?
C58 C57 C56 110.3(4) . . ?
C58 C57 H57A 109.6 . . ?
C56 C57 H57A 109.6 . . ?
C58 C57 H57B 109.6 . . ?
C56 C57 H57B 109.6 . . ?
H57A C57 H57B 108.1 . . ?
C57 C58 C59 111.9(4) . . ?
C57 C58 H58A 109.2 . . ?
C59 C58 H58A 109.2 . . ?
C57 C58 H58B 109.2 . . ?
C59 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
C60 C59 C58 111.2(4) . . ?
C60 C59 H59A 109.4 . . ?
C58 C59 H59A 109.4 . . ?
C60 C59 H59B 109.4 . . ?
C58 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
C59 C60 C55 110.7(4) . . ?
C59 C60 H60A 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 108.1 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O15 C62 C63 124.4(4) . . ?
O15 C62 C61 113.9(4) . . ?
C63 C62 C61 121.7(4) . . ?
C62 C63 C64 123.7(4) . . ?
C62 C63 C66 119.1(4) . . ?
C64 C63 C66 117.2(4) . . ?
O16 C64 C63 123.1(4) . . ?
O16 C64 C65 116.3(4) . . ?
C63 C64 C65 120.6(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N14 C66 C63 179.9(7) . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O13 C68 C69 123.1(4) . . ?
O13 C68 C67 116.6(4) . . ?
C69 C68 C67 120.3(4) . . ?
C70 C69 C68 125.2(4) . . ?
C70 C69 C72 117.6(4) . . ?
C68 C69 C72 117.1(4) . . ?
O14 C70 C69 123.0(4) . . ?
O14 C70 C71 116.0(4) . . ?
C69 C70 C71 121.1(4) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N13 C72 C69 179.4(6) . . ?
O19 N17 O18 120.9(4) . . ?
O19 N17 O17 120.3(4) . . ?
O18 N17 O17 118.9(3) . . ?
O22 N18 O21 120.4(4) . . ?
O22 N18 O20 120.1(4) . . ?
O21 N18 O20 119.5(4) . . ?
O24 N19 O25 122.0(5) . . ?
O24 N19 O23 120.0(5) . . ?
O25 N19 O23 117.9(4) . . ?
H1W1 O1W H1W2 116(4) . . ?
H2W1 O2W H2W2 118(4) . . ?
H3W1 O3W H3W2 94.7 . . ?
O27A N20 O26A 122.9(8) . . ?
O27A N20 O28 115.0(8) . . ?
O26A N20 O28 121.0(7) . . ?
H4W1 O4W H4W2 105.3 . . ?
O27B N21 O29 118.3(9) . . ?
O27B N21 O26B 120.3(9) . . ?
O29 N21 O26B 120.8(8) . . ?
H5W1 O5W H5W2 86.3 . . ?

_refine_diff_density_max         0.711
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.071

_shelxl_version_number           2013-2

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

data_7
_database_code_depnum_ccdc_archive 'CCDC 1047813'
_audit_update_record             
;
2015-02-05 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            7
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H26 Cr N4 O4, F6 P, C H4 O'
_chemical_formula_sum            'C19 H30 Cr F6 N4 O5 P'
_chemical_formula_weight         591.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   8.2870(17)
_cell_length_b                   14.806(3)
_cell_length_c                   21.367(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2621.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8190
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.10

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             1220
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.576
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4845
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microsource'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36241
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.673
_diffrn_reflns_theta_max         30.096
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7216
_reflns_number_gt                6272
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_max     0.905
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0484P)²+1.8382P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2441 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.002(14)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         7216
_refine_ls_number_parameters     345
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1134
_refine_ls_wR_factor_gt          0.1044
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.008
_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 0.15370(7) 0.43043(4) 0.32539(3) 0.01893(13) Uani 1 1 d . . . . .
O1 O 0.0452(3) 0.42371(17) 0.24423(12) 0.0217(5) Uani 1 1 d . . . . .
O2 O 0.3594(3) 0.44977(17) 0.28156(11) 0.0218(5) Uani 1 1 d . . . . .
O3 O 0.1907(3) 0.30020(17) 0.32340(12) 0.0234(5) Uani 1 1 d . . . . .
O4 O 0.2562(3) 0.43783(17) 0.40678(11) 0.0226(5) Uani 1 1 d . . . . .
N1 N 0.0896(3) 0.5651(2) 0.33031(14) 0.0209(6) Uani 1 1 d D . . . .
H1D H 0.135(5) 0.593(3) 0.3680(11) 0.025 Uiso 1 1 d D U . . .
H1E H 0.137(5) 0.592(3) 0.2931(11) 0.025 Uiso 1 1 d D U . . .
N2 N -0.0666(4) 0.4130(2) 0.36714(14) 0.0215(6) Uani 1 1 d D . . . .
H2D H -0.136(4) 0.380(2) 0.3378(14) 0.026 Uiso 1 1 d D U . . .
H2E H -0.063(5) 0.377(2) 0.4058(11) 0.026 Uiso 1 1 d D U . . .
N3 N 0.3647(5) 0.3860(3) 0.06587(16) 0.0363(8) Uani 1 1 d . . . . .
N4 N 0.4128(6) 0.1654(3) 0.50265(17) 0.0402(9) Uani 1 1 d . . . . .
C1 C -0.0906(4) 0.5686(2) 0.33347(16) 0.0213(6) Uani 1 1 d . . . . .
H1 H -0.1337 0.5467 0.2925 0.026 Uiso 1 1 calc R U . . .
C2 C -0.1405(5) 0.5012(2) 0.38342(16) 0.0213(7) Uani 1 1 d . . . . .
H2 H -0.0937 0.5215 0.4242 0.026 Uiso 1 1 calc R U . . .
C3 C -0.3224(5) 0.4960(3) 0.3909(2) 0.0265(8) Uani 1 1 d . . . . .
H3A H -0.3490 0.4562 0.4266 0.032 Uiso 1 1 calc R U . . .
H3B H -0.3703 0.4694 0.3527 0.032 Uiso 1 1 calc R U . . .
C4 C -0.3947(5) 0.5898(3) 0.4020(2) 0.0338(9) Uani 1 1 d . . . . .
H4A H -0.5139 0.5853 0.4028 0.041 Uiso 1 1 calc R U . . .
H4B H -0.3586 0.6129 0.4432 0.041 Uiso 1 1 calc R U . . .
C5 C -0.3434(5) 0.6556(3) 0.3507(2) 0.0344(9) Uani 1 1 d . . . . .
H5A H -0.3886 0.6355 0.3101 0.041 Uiso 1 1 calc R U . . .
H5B H -0.3877 0.7162 0.3600 0.041 Uiso 1 1 calc R U . . .
C6 C -0.1607(5) 0.6617(2) 0.34545(19) 0.0268(8) Uani 1 1 d . . . . .
H6A H -0.1313 0.7028 0.3107 0.032 Uiso 1 1 calc R U . . .
H6B H -0.1155 0.6866 0.3847 0.032 Uiso 1 1 calc R U . . .
C7 C -0.0118(5) 0.4016(3) 0.13798(18) 0.0304(9) Uani 1 1 d . . . . .
H7A H -0.1218 0.3991 0.1547 0.046 Uiso 1 1 calc R U . . .
H7B H 0.0119 0.3456 0.1154 0.046 Uiso 1 1 calc R U . . .
H7C H -0.0023 0.4530 0.1093 0.046 Uiso 1 1 calc R U . . .
C8 C 0.1058(4) 0.4128(2) 0.19085(16) 0.0213(7) Uani 1 1 d . . . . .
C9 C 0.2748(4) 0.4124(2) 0.17927(17) 0.0226(7) Uani 1 1 d . . . . .
C10 C 0.3927(4) 0.4330(3) 0.22545(16) 0.0219(7) Uani 1 1 d . . . . .
C11 C 0.5673(4) 0.4362(3) 0.20803(18) 0.0283(8) Uani 1 1 d . . . . .
H11A H 0.6216 0.4831 0.2326 0.042 Uiso 1 1 calc R U . . .
H11B H 0.5776 0.4501 0.1634 0.042 Uiso 1 1 calc R U . . .
H11C H 0.6172 0.3775 0.2167 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3262(5) 0.3985(3) 0.11626(18) 0.0274(8) Uani 1 1 d . . . . .
C13 C 0.2463(5) 0.1508(3) 0.3514(2) 0.0296(8) Uani 1 1 d . . . . .
H13A H 0.1381 0.1258 0.3580 0.044 Uiso 1 1 calc R U . . .
H13B H 0.3232 0.1200 0.3789 0.044 Uiso 1 1 calc R U . . .
H13C H 0.2783 0.1420 0.3077 0.044 Uiso 1 1 calc R U . . .
C14 C 0.2450(4) 0.2499(3) 0.36618(17) 0.0228(7) Uani 1 1 d . . . . .
C15 C 0.3009(4) 0.2820(2) 0.42454(16) 0.0226(7) Uani 1 1 d . . . . .
C16 C 0.3041(4) 0.3742(3) 0.44192(17) 0.0231(7) Uani 1 1 d . . . . .
C17 C 0.3649(6) 0.4018(3) 0.50500(17) 0.0299(8) Uani 1 1 d . . . . .
H17A H 0.3819 0.4673 0.5057 0.045 Uiso 1 1 calc R U . . .
H17B H 0.4672 0.3710 0.5136 0.045 Uiso 1 1 calc R U . . .
H17C H 0.2855 0.3853 0.5370 0.045 Uiso 1 1 calc R U . . .
C18 C 0.3633(5) 0.2169(3) 0.46815(18) 0.0292(8) Uani 1 1 d . . . . .
P1 P 0.72801(13) 0.19174(7) 0.31406(5) 0.0273(2) Uani 1 1 d . . . . .
F1 F 0.6373(3) 0.15429(19) 0.25410(14) 0.0470(7) Uani 1 1 d . . . . .
F2 F 0.5937(4) 0.2660(2) 0.32380(17) 0.0611(9) Uani 1 1 d . . . . .
F3 F 0.8252(3) 0.26059(19) 0.27038(11) 0.0395(6) Uani 1 1 d . . . . .
F4 F 0.8273(5) 0.22727(18) 0.37328(12) 0.0534(9) Uani 1 1 d . . . . .
F5 F 0.8658(3) 0.11702(18) 0.30360(12) 0.0370(6) Uani 1 1 d . . . . .
F6 F 0.6329(4) 0.12246(18) 0.35761(14) 0.0457(7) Uani 1 1 d . . . . .
O5 O 0.8244(4) 0.1771(3) 0.05956(15) 0.0420(8) Uani 1 1 d . . . . .
H5O H 0.846(9) 0.157(4) 0.030(3) 0.063 Uiso 1 1 d . U . . .
C37 C 0.7087(6) 0.2456(3) 0.0533(2) 0.0388(10) Uani 1 1 d . . . . .
H5M H 0.6216 0.2247 0.0259 0.058 Uiso 1 1 calc R U . . .
H6M H 0.7592 0.2994 0.0352 0.058 Uiso 1 1 calc R U . . .
H7M H 0.6644 0.2604 0.0946 0.058 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 O4 1.938(3) . ?
Cr1 O3 1.953(3) . ?
Cr1 O1 1.956(3) . ?
Cr1 O2 1.966(3) . ?
Cr1 N2 2.048(3) . ?
Cr1 N1 2.066(3) . ?
O1 C8 1.257(4) . ?
O2 C10 1.255(4) . ?
O3 C14 1.262(4) . ?
O4 C16 1.269(4) . ?
N1 C1 1.495(4) . ?
N1 H1D 0.978(13) . ?
N1 H1E 0.976(13) . ?
N2 C2 1.484(5) . ?
N2 H2D 0.985(13) . ?
N2 H2E 0.982(13) . ?
N3 C12 1.138(5) . ?
N4 C18 1.137(5) . ?
C1 C6 1.517(5) . ?
C1 C2 1.519(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.517(5) . ?
C2 H2 1.0000 . ?
C3 C4 1.530(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.528(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.520(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.501(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.422(5) . ?
C9 C10 1.421(5) . ?
C9 C12 1.427(5) . ?
C10 C11 1.495(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.501(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.413(5) . ?
C15 C16 1.414(5) . ?
C15 C18 1.437(5) . ?
C16 C17 1.496(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
P1 F2 1.578(3) . ?
P1 F1 1.585(3) . ?
P1 F6 1.594(3) . ?
P1 F4 1.598(3) . ?
P1 F3 1.600(3) . ?
P1 F5 1.606(3) . ?
O5 C37 1.402(6) . ?
O5 H5O 0.72(7) . ?
C37 H5M 0.9800 . ?
C37 H6M 0.9800 . ?
C37 H7M 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
O4 Cr1 O3 90.38(11) . . ?
O4 Cr1 O1 178.58(11) . . ?
O3 Cr1 O1 90.15(11) . . ?
O4 Cr1 O2 92.25(11) . . ?
O3 Cr1 O2 89.84(11) . . ?
O1 Cr1 O2 89.07(10) . . ?
O4 Cr1 N2 90.40(12) . . ?
O3 Cr1 N2 91.44(12) . . ?
O1 Cr1 N2 88.28(11) . . ?
O2 Cr1 N2 177.05(12) . . ?
O4 Cr1 N1 90.72(11) . . ?
O3 Cr1 N1 173.88(12) . . ?
O1 Cr1 N1 88.62(11) . . ?
O2 Cr1 N1 96.13(11) . . ?
N2 Cr1 N1 82.53(12) . . ?
C8 O1 Cr1 128.9(2) . . ?
C10 O2 Cr1 128.1(2) . . ?
C14 O3 Cr1 128.5(2) . . ?
C16 O4 Cr1 128.8(2) . . ?
C1 N1 Cr1 107.0(2) . . ?
C1 N1 H1D 109(3) . . ?
Cr1 N1 H1D 110(3) . . ?
C1 N1 H1E 115(3) . . ?
Cr1 N1 H1E 105(3) . . ?
H1D N1 H1E 110(3) . . ?
C2 N2 Cr1 111.0(2) . . ?
C2 N2 H2D 110(3) . . ?
Cr1 N2 H2D 108(2) . . ?
C2 N2 H2E 107(3) . . ?
Cr1 N2 H2E 114(3) . . ?
H2D N2 H2E 106(3) . . ?
N1 C1 C6 115.0(3) . . ?
N1 C1 C2 106.3(3) . . ?
C6 C1 C2 111.9(3) . . ?
N1 C1 H1 107.8 . . ?
C6 C1 H1 107.8 . . ?
C2 C1 H1 107.8 . . ?
N2 C2 C3 113.0(3) . . ?
N2 C2 C1 107.5(3) . . ?
C3 C2 C1 112.2(3) . . ?
N2 C2 H2 108.0 . . ?
C3 C2 H2 108.0 . . ?
C1 C2 H2 108.0 . . ?
C2 C3 C4 111.1(3) . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 111.0(3) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 C4 111.6(4) . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C1 C6 C5 109.9(3) . . ?
C1 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C1 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 C9 123.5(3) . . ?
O1 C8 C7 116.0(3) . . ?
C9 C8 C7 120.5(3) . . ?
C10 C9 C8 123.7(3) . . ?
C10 C9 C12 118.7(3) . . ?
C8 C9 C12 117.3(3) . . ?
O2 C10 C9 123.7(3) . . ?
O2 C10 C11 116.4(3) . . ?
C9 C10 C11 119.9(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C9 178.5(5) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 C15 123.9(3) . . ?
O3 C14 C13 115.3(3) . . ?
C15 C14 C13 120.8(3) . . ?
C14 C15 C16 124.2(3) . . ?
C14 C15 C18 117.7(3) . . ?
C16 C15 C18 118.0(3) . . ?
O4 C16 C15 123.7(3) . . ?
O4 C16 C17 115.8(3) . . ?
C15 C16 C17 120.5(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 C15 180.0(6) . . ?
F2 P1 F1 90.91(19) . . ?
F2 P1 F6 91.30(16) . . ?
F1 P1 F6 90.70(17) . . ?
F2 P1 F4 91.7(2) . . ?
F1 P1 F4 177.2(2) . . ?
F6 P1 F4 90.23(16) . . ?
F2 P1 F3 89.32(17) . . ?
F1 P1 F3 89.44(16) . . ?
F6 P1 F3 179.36(18) . . ?
F4 P1 F3 89.60(15) . . ?
F2 P1 F5 179.30(18) . . ?
F1 P1 F5 89.07(15) . . ?
F6 P1 F5 89.40(15) . . ?
F4 P1 F5 88.33(17) . . ?
F3 P1 F5 89.99(15) . . ?
C37 O5 H5O 113(5) . . ?
O5 C37 H5M 109.5 . . ?
O5 C37 H6M 109.5 . . ?
H5M C37 H6M 109.5 . . ?
O5 C37 H7M 109.5 . . ?
H5M C37 H7M 109.5 . . ?
H6M C37 H7M 109.5 . . ?

_refine_diff_density_max         0.521
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.074

_shelxl_version_number           2013-2

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

data_8
_database_code_depnum_ccdc_archive 'CCDC 1047814'
_audit_update_record             
;
2015-02-05 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            8
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H52 Ag Cr2 N8 O8, 3(F6 P), 8(OH2)'
_chemical_formula_sum            'C36 H68 Ag Cr2 F18 N8 O16 P3'
_chemical_formula_weight         1516.02

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'
Ag Ag -0.8971 1.1015 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           21
_space_group_name_H-M_alt        'C 2 2 2'
_space_group_name_Hall           'C 2 2'

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

_cell_length_a                   10.078(2)
_cell_length_b                   42.812(9)
_cell_length_c                   7.2997(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3149.6(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6158
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      25.03

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_F_000             1492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.837
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6127
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microsource'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23881
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.076
_diffrn_reflns_theta_max         30.595
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4682
_reflns_number_gt                3847
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_max     0.936
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1323P)²+0.3663P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1484 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.018(14)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         4682
_refine_ls_number_parameters     224
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1880
_refine_ls_wR_factor_gt          0.1747
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.094
_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
Ag1 Ag 0.0000 0.0000 1.0000 0.0395(2) Uani 1 4 d S T P . .
Cr1 Cr 0.5000 0.11625(2) 0.5000 0.0347(2) Uani 1 2 d S T P . .
O1 O 0.3825(5) 0.08440(10) 0.3989(6) 0.0474(9) Uani 1 1 d . . . . .
O2 O 0.3984(4) 0.11625(10) 0.7258(6) 0.0452(9) Uani 1 1 d . . . . .
N1 N 0.3887(5) 0.15211(12) 0.3948(8) 0.0458(10) Uani 1 1 d D . . . .
H1D H 0.412(6) 0.1558(18) 0.265(3) 0.055 Uiso 1 1 d D U . . .
H1E H 0.2923(19) 0.1489(19) 0.409(9) 0.055 Uiso 1 1 d D U . . .
N2 N 0.1060(9) 0.0332(2) 0.8161(14) 0.089(3) Uani 1 1 d . . . . .
C1 C 0.4256(4) 0.18174(12) 0.4870(16) 0.0520(14) Uani 1 1 d . . . . .
H1 H 0.3845 0.1814 0.6117 0.062 Uiso 1 1 calc R U . . .
C2 C 0.3760(7) 0.21082(18) 0.3907(18) 0.080(3) Uani 1 1 d . . . . .
H2A H 0.4076 0.2109 0.2623 0.096 Uiso 1 1 calc R U . . .
H2B H 0.2778 0.2108 0.3892 0.096 Uiso 1 1 calc R U . . .
C3 C 0.4250(9) 0.23960(17) 0.487(3) 0.111(5) Uani 1 1 d . . . . .
H3A H 0.3814 0.2412 0.6078 0.133 Uiso 1 1 calc R U . . .
H3B H 0.3995 0.2582 0.4143 0.133 Uiso 1 1 calc R U . . .
C4 C 0.2329(10) 0.04336(19) 0.3690(12) 0.075(2) Uani 1 1 d . . . . .
H4A H 0.1380 0.0481 0.3608 0.112 Uiso 1 1 calc R U . . .
H4B H 0.2448 0.0228 0.4253 0.112 Uiso 1 1 calc R U . . .
H4C H 0.2716 0.0433 0.2458 0.112 Uiso 1 1 calc R U . . .
C5 C 0.3001(6) 0.06748(12) 0.4829(12) 0.0481(13) Uani 1 1 d . . . . .
C6 C 0.2692(5) 0.07142(14) 0.6686(8) 0.0428(11) Uani 1 1 d . . . . .
C7 C 0.3151(6) 0.09605(14) 0.7799(8) 0.0438(11) Uani 1 1 d . . . . .
C8 C 0.2638(9) 0.1012(3) 0.9700(11) 0.076(2) Uani 1 1 d . . . . .
H8A H 0.3245 0.0916 1.0585 0.114 Uiso 1 1 calc R U . . .
H8B H 0.1757 0.0917 0.9819 0.114 Uiso 1 1 calc R U . . .
H8C H 0.2575 0.1237 0.9940 0.114 Uiso 1 1 calc R U . . .
C9 C 0.1786(7) 0.05021(16) 0.7474(11) 0.0578(16) Uani 1 1 d . . . . .
P1 P 0.0000 0.14402(6) 0.5000 0.0713(7) Uani 1 2 d DS T P . .
F1 F 0.1242(5) 0.1435(2) 0.6292(12) 0.106(2) Uani 1 1 d D . . . .
F2 F 0.0715(11) 0.1691(3) 0.376(3) 0.191(11) Uani 0.79(2) 1 d D . P A 1
F3 F 0.0704(13) 0.1190(3) 0.3904(18) 0.146(7) Uani 0.79(2) 1 d D . P A 1
F4 F 0.0000 0.1790(4) 0.5000 0.072(10) Uiso 0.21(2) 2 d DS . P A 2
F5 F 0.0000 0.1085(5) 0.5000 0.087(12) Uiso 0.21(2) 2 d DS . P A 2
F6 F 0.086(2) 0.1454(7) 0.325(3) 0.064(9) Uiso 0.21(2) 1 d D . P A 2
P2 P 0.5000 0.0000 0.0000 0.123(3) Uani 1 4 d S T P . .
F7 F 0.5000 0.0000 0.223(3) 0.198(7) Uani 1 2 d S T P . .
F8 F 0.5000 0.0350(4) 0.0000 0.219(10) Uani 1 2 d S T P . .
F9 F 0.3442(11) 0.0000 0.0000 0.220(9) Uani 1 2 d S T P . .
O3 O 0.2500 0.2500 -0.0003(14) 0.043(2) Uani 0.85(4) 2 d S T P . .
O4 O 0.068(7) 0.2527(17) -0.009(15) 0.181(9) Uiso 0.221(19) 1 d . U P . .
O5 O 0.179(7) 0.1711(15) -0.004(15) 0.181(9) Uiso 0.22(2) 1 d . U P . .
O6 O 0.245(6) 0.230(2) -0.023(12) 0.181(9) Uiso 0.26(2) 1 d . U P . .
O7 O 0.113(6) 0.2019(14) -0.053(9) 0.181(9) Uiso 0.30(2) 1 d . U P . .
O8 O 0.029(11) 0.1842(19) 0.035(16) 0.181(9) Uiso 0.18(2) 1 d . U P . .
O9 O 0.235(5) 0.2000(11) -0.086(7) 0.181(9) Uiso 0.40(2) 1 d . U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N2 2.229(7) . ?
Ag1 N2 2.229(7) 2 ?
Ag1 N2 2.229(7) 4_557 ?
Ag1 N2 2.229(7) 3_557 ?
Cr1 O2 1.940(4) . ?
Cr1 O2 1.940(4) 4_656 ?
Cr1 O1 1.951(4) . ?
Cr1 O1 1.951(4) 4_656 ?
Cr1 N1 2.050(5) . ?
Cr1 N1 2.050(5) 4_656 ?
O1 C5 1.261(8) . ?
O2 C7 1.269(7) . ?
N1 C1 1.483(8) . ?
N1 H1D 0.987(13) . ?
N1 H1E 0.987(13) . ?
N2 C9 1.147(9) . ?
C1 C1 1.512(9) 4_656 ?
C1 C2 1.515(11) . ?
C1 H1 1.0000 . ?
C2 C3 1.501(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C3 1.524(16) 4_656 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.489(10) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.401(11) . ?
C6 C7 1.409(9) . ?
C6 C9 1.410(8) . ?
C7 C8 1.497(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
P1 F4 1.496(19) . ?
P1 F3 1.515(9) . ?
P1 F3 1.515(9) 4_556 ?
P1 F5 1.52(2) . ?
P1 F6 1.546(17) . ?
P1 F6 1.546(17) 4_556 ?
P1 F1 1.568(6) 4_556 ?
P1 F1 1.568(6) . ?
P1 F2 1.577(11) . ?
P1 F2 1.577(11) 4_556 ?
P2 F8 1.500(15) . ?
P2 F8 1.500(15) 2_655 ?
P2 F9 1.570(11) 2_655 ?
P2 F9 1.570(11) . ?
P2 F7 1.63(2) 3 ?
P2 F7 1.63(2) . ?
O3 O6 0.86(9) 6 ?
O3 O6 0.86(9) . ?
O4 O4 1.37(13) 4 ?
O5 O9 1.48(8) . ?
O5 O7 1.52(8) . ?
O5 O8 1.64(12) . ?
O6 O9 1.38(8) . ?
O6 O6 1.69(17) 6 ?
O6 O7 1.81(9) . ?
O7 O9 1.25(6) . ?
O7 O8 1.31(11) . ?
O7 O8 1.62(13) 4 ?
O8 O8 0.8(2) 4 ?
O8 O7 1.62(13) 4 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ag1 N2 105.9(5) . 2 ?
N2 Ag1 N2 100.7(5) . 4_557 ?
N2 Ag1 N2 122.7(5) 2 4_557 ?
N2 Ag1 N2 122.7(5) . 3_557 ?
N2 Ag1 N2 100.7(5) 2 3_557 ?
N2 Ag1 N2 105.9(5) 4_557 3_557 ?
O2 Cr1 O2 180.0(3) . 4_656 ?
O2 Cr1 O1 90.05(17) . . ?
O2 Cr1 O1 89.96(19) 4_656 . ?
O2 Cr1 O1 89.95(19) . 4_656 ?
O2 Cr1 O1 90.06(17) 4_656 4_656 ?
O1 Cr1 O1 91.3(3) . 4_656 ?
O2 Cr1 N1 91.7(2) . . ?
O2 Cr1 N1 88.3(2) 4_656 . ?
O1 Cr1 N1 92.9(2) . . ?
O1 Cr1 N1 175.53(19) 4_656 . ?
O2 Cr1 N1 88.3(2) . 4_656 ?
O2 Cr1 N1 91.7(2) 4_656 4_656 ?
O1 Cr1 N1 175.52(19) . 4_656 ?
O1 Cr1 N1 92.9(2) 4_656 4_656 ?
N1 Cr1 N1 83.0(3) . 4_656 ?
C5 O1 Cr1 128.1(5) . . ?
C7 O2 Cr1 127.9(4) . . ?
C1 N1 Cr1 109.5(4) . . ?
C1 N1 H1D 104(4) . . ?
Cr1 N1 H1D 110(4) . . ?
C1 N1 H1E 109(5) . . ?
Cr1 N1 H1E 113(4) . . ?
H1D N1 H1E 111(4) . . ?
C9 N2 Ag1 166.9(9) . . ?
N1 C1 C1 107.8(5) . 4_656 ?
N1 C1 C2 114.2(7) . . ?
C1 C1 C2 112.7(6) 4_656 . ?
N1 C1 H1 107.3 . . ?
C1 C1 H1 107.3 4_656 . ?
C2 C1 H1 107.3 . . ?
C3 C2 C1 110.5(9) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C2 C3 C3 112.7(11) . 4_656 ?
C2 C3 H3A 109.0 . . ?
C3 C3 H3A 109.0 4_656 . ?
C2 C3 H3B 109.0 . . ?
C3 C3 H3B 109.0 4_656 . ?
H3A C3 H3B 107.8 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C5 C6 123.2(6) . . ?
O1 C5 C4 115.3(8) . . ?
C6 C5 C4 121.5(6) . . ?
C5 C6 C7 125.1(5) . . ?
C5 C6 C9 117.5(6) . . ?
C7 C6 C9 117.3(6) . . ?
O2 C7 C6 123.2(5) . . ?
O2 C7 C8 114.6(6) . . ?
C6 C7 C8 122.1(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C6 178.1(10) . . ?
F3 P1 F3 89.8(12) . 4_556 ?
F4 P1 F5 180.0 . . ?
F4 P1 F6 87.8(11) . . ?
F5 P1 F6 92.2(11) . . ?
F4 P1 F6 87.8(11) . 4_556 ?
F5 P1 F6 92.2(11) . 4_556 ?
F6 P1 F6 176(2) . 4_556 ?
F4 P1 F1 90.8(3) . 4_556 ?
F3 P1 F1 92.7(6) . 4_556 ?
F3 P1 F1 86.2(5) 4_556 4_556 ?
F5 P1 F1 89.2(3) . 4_556 ?
F6 P1 F1 87.1(10) . 4_556 ?
F6 P1 F1 92.9(10) 4_556 4_556 ?
F4 P1 F1 90.8(3) . . ?
F3 P1 F1 86.2(5) . . ?
F3 P1 F1 92.7(6) 4_556 . ?
F5 P1 F1 89.2(3) . . ?
F6 P1 F1 92.9(10) . . ?
F6 P1 F1 87.1(10) 4_556 . ?
F1 P1 F1 178.3(6) 4_556 . ?
F3 P1 F2 88.0(8) . . ?
F3 P1 F2 176.8(10) 4_556 . ?
F1 P1 F2 91.7(6) 4_556 . ?
F1 P1 F2 89.4(6) . . ?
F3 P1 F2 176.8(10) . 4_556 ?
F3 P1 F2 88.0(8) 4_556 4_556 ?
F1 P1 F2 89.4(6) 4_556 4_556 ?
F1 P1 F2 91.7(6) . 4_556 ?
F2 P1 F2 94.4(14) . 4_556 ?
F8 P2 F8 180.0 . 2_655 ?
F8 P2 F9 90.0 . 2_655 ?
F8 P2 F9 90.0 2_655 2_655 ?
F8 P2 F9 90.0 . . ?
F8 P2 F9 90.0 2_655 . ?
F9 P2 F9 180.0 2_655 . ?
F8 P2 F7 90.0 . 3 ?
F8 P2 F7 90.0 2_655 3 ?
F9 P2 F7 90.0 2_655 3 ?
F9 P2 F7 90.0 . 3 ?
F8 P2 F7 90.0 . . ?
F8 P2 F7 90.0 2_655 . ?
F9 P2 F7 90.0 2_655 . ?
F9 P2 F7 90.0 . . ?
F7 P2 F7 180.0 3 . ?
O6 O3 O6 158(10) 6 . ?
O9 O5 O7 49(3) . . ?
O9 O5 O8 98(5) . . ?
O7 O5 O8 49(4) . . ?
O3 O6 O9 171(9) . . ?
O3 O6 O6 11(6) . 6 ?
O9 O6 O6 160(4) . 6 ?
O3 O6 O7 136(6) . . ?
O9 O6 O7 43(3) . . ?
O6 O6 O7 135(6) 6 . ?
O9 O7 O8 134(7) . . ?
O9 O7 O5 64(4) . . ?
O8 O7 O5 71(6) . . ?
O9 O7 O8 148(6) . 4 ?
O8 O7 O8 28(8) . 4 ?
O5 O7 O8 88(5) . 4 ?
O9 O7 O6 50(4) . . ?
O8 O7 O6 144(7) . . ?
O5 O7 O6 103(5) . . ?
O8 O7 O6 161(6) 4 . ?
O8 O8 O7 100(10) 4 . ?
O8 O8 O7 53(10) 4 4 ?
O7 O8 O7 110(7) . 4 ?
O8 O8 O5 125(10) 4 . ?
O7 O8 O5 61(6) . . ?
O7 O8 O5 171(9) 4 . ?
O7 O9 O6 87(5) . . ?
O7 O9 O5 67(4) . . ?
O6 O9 O5 132(7) . . ?

_refine_diff_density_max         0.650
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.148

_shelxl_version_number           2013-2

