# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 1481774'
_audit_update_record             
;
2016-07-20 deposited with the CCDC.
2016-07-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RFACR01_complex1            
;
PROBLEM: The value of the weighted R factor is > 0.35
RESPONSE: Poorly diffracting data at higher angles 
;
_vrf_RINTA01_complex1            
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Poorly diffracting data at higher angles 
;
_vrf_PLAT020_complex1            
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.207 Report
RESPONSE: Poorly diffracting data at higher angles 
;
_vrf_PLAT026_complex1            
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..         31 %
RESPONSE: Poorly diffracting data at higher angles 
;
_vrf_PLAT084_complex1            
;
PROBLEM: High wR2 Value (i.e. &gt; 0.25) ...................       0.40 Report
RESPONSE: Poorly diffracting data at higher angles 
;
_vrf_PLAT341_complex1            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01751 Ang.
RESPONSE: Poor data obtained despite numerous attempts at collection 
;
# Added during the CSD deposition process: Wednesday 20 July 2016 11:18 AM
# end Validation Reply Form

_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Complex 1'
_chemical_formula_moiety         'C156 H96 Cr6 N6 Na O26, 2(C8 H20 N)'
_chemical_formula_sum            'C172 H136 Cr6 N8 Na O26'
_chemical_formula_weight         3065.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   39.800(2)
_cell_length_b                   17.2760(6)
_cell_length_c                   30.452(2)
_cell_angle_alpha                90
_cell_angle_beta                 121.745(4)
_cell_angle_gamma                90
_cell_volume                     17805.9(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6623
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.9000
_cell_measurement_theta_min      3.1380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             6348
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2071
_diffrn_reflns_av_unetI/netI     0.3321
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            72141
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         29.180
_diffrn_reflns_theta_min         2.923
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1048
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6544
_reflns_number_total             21163
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    ?
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         21163
_refine_ls_number_restraints     2210
_refine_ls_R_factor_all          0.2936
_refine_ls_R_factor_gt           0.1343
_refine_ls_restrained_S_all      0.955
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1621P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3164
_refine_ls_wR_factor_ref         0.4039
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C34-C35
 1.5 with sigma of 0.02
 C34-C35
 1.5 with sigma of 0.01
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Secondary CH2 refined with riding coordinates:
 C79(H79A,H79B), C81(H81A,H81B), C83(H83A,H83B), C85(H85A,H85B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C33(H33), C37(H37), C38(H38), C39(H39),
 C40(H40), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C52(H52), C53(H53),
  C54(H54), C55(H55), C57(H57), C59(H59), C60(H60), C61(H61), C62(H62),
 C67(H67), C68(H68), C69(H69), C70(H70), C72(H72), C74(H74), C75(H75), C76(H76),
  C77(H77)
6.c Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C84(H84A,H84B,H84C), C86(H86A,H86B,
 H86C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.69885(4) 0.66336(8) 0.55036(5) 0.0416(4) Uani 1 1 d . U . . .
Cr2 Cr 0.64884(4) 0.77488(8) 0.45418(5) 0.0458(4) Uani 1 1 d . U . . .
Cr3 Cr 0.71084(4) 0.84560(8) 0.56356(5) 0.0434(4) Uani 1 1 d . U . . .
Na1 Na 0.7500 0.7500 0.5000 0.0387(10) Uani 1 2 d S TU P . .
O1 O 0.71956(18) 0.5585(3) 0.57326(19) 0.0475(14) Uani 1 1 d . U . . .
O2 O 0.68321(17) 0.6994(3) 0.44851(19) 0.0408(12) Uani 1 1 d . U . . .
O3 O 0.61983(18) 0.7904(4) 0.3806(2) 0.0560(16) Uani 1 1 d . U . . .
O4 O 0.71950(16) 0.8683(3) 0.50688(18) 0.0371(12) Uani 1 1 d . U . . .
O5 O 0.74633(19) 0.9292(3) 0.6037(2) 0.0494(14) Uani 1 1 d . U . . .
O6 O 0.75147(17) 0.7017(3) 0.57407(19) 0.0393(12) Uani 1 1 d . U . . .
O7 O 0.64365(18) 0.6237(3) 0.5221(2) 0.0452(13) Uani 1 1 d . U . . .
O13 O 0.67807(18) 0.7622(3) 0.5263(2) 0.0461(13) Uani 1 1 d . U . . .
O8 O 0.61044(18) 0.6925(3) 0.4479(2) 0.0521(15) Uani 1 1 d . U . . .
O9 O 0.61563(18) 0.8566(3) 0.4620(2) 0.0512(15) Uani 1 1 d . U . . .
O10 O 0.66275(19) 0.9169(3) 0.5332(2) 0.0486(14) Uani 1 1 d . U . . .
O11 O 0.70123(19) 0.8172(3) 0.6207(2) 0.0519(16) Uani 1 1 d . U . . .
O12 O 0.70257(19) 0.6873(3) 0.6182(2) 0.0503(15) Uani 1 1 d . U . . .
N1 N 0.6920(2) 0.6376(4) 0.4816(2) 0.0420(15) Uani 1 1 d . U . . .
N2 N 0.6851(2) 0.8607(4) 0.4596(2) 0.0400(14) Uani 1 1 d . U . . .
N3 N 0.7571(2) 0.7750(4) 0.5962(2) 0.0420(14) Uani 1 1 d . U . . .
C1 C 0.7152(3) 0.4981(5) 0.5450(3) 0.043(2) Uani 1 1 d . U . . .
C2 C 0.7245(3) 0.4247(5) 0.5704(3) 0.059(3) Uani 1 1 d . U . . .
H2 H 0.7338 0.4227 0.6055 0.071 Uiso 1 1 calc R . . . .
C3 C 0.7203(3) 0.3584(5) 0.5447(4) 0.066(3) Uani 1 1 d . U . . .
H3 H 0.7286 0.3122 0.5630 0.079 Uiso 1 1 calc R . . . .
C4 C 0.7040(4) 0.3574(5) 0.4919(4) 0.071(3) Uani 1 1 d . U . . .
C5 C 0.6991(5) 0.2875(7) 0.4648(4) 0.122(5) Uani 1 1 d . U . . .
H5 H 0.7055 0.2406 0.4825 0.146 Uiso 1 1 calc R . . . .
C6 C 0.6855(5) 0.2880(7) 0.4146(5) 0.135(6) Uani 1 1 d . U . . .
H6 H 0.6812 0.2412 0.3974 0.162 Uiso 1 1 calc R . . . .
C7 C 0.6774(4) 0.3564(6) 0.3873(4) 0.100(4) Uani 1 1 d . U . . .
H7 H 0.6679 0.3549 0.3521 0.119 Uiso 1 1 calc R . . . .
C8 C 0.6834(3) 0.4257(6) 0.4113(3) 0.071(3) Uani 1 1 d . U . . .
H8 H 0.6782 0.4711 0.3924 0.085 Uiso 1 1 calc R . . . .
C9 C 0.6977(3) 0.4301(5) 0.4661(3) 0.053(2) Uani 1 1 d . U . . .
C10 C 0.7039(3) 0.5001(5) 0.4932(3) 0.0410(19) Uani 1 1 d . U . . .
C11 C 0.6957(2) 0.5716(5) 0.4656(3) 0.0394(18) Uani 1 1 d . U . . .
H11 H 0.6929 0.5700 0.4333 0.047 Uiso 1 1 calc R . . . .
C12 C 0.6185(3) 0.8544(6) 0.3534(3) 0.058(2) Uani 1 1 d . U . . .
C13 C 0.5872(3) 0.8548(6) 0.3010(3) 0.069(3) Uani 1 1 d . U . . .
H13 H 0.5705 0.8123 0.2870 0.083 Uiso 1 1 calc R . . . .
C14 C 0.5819(4) 0.9163(7) 0.2722(4) 0.091(4) Uani 1 1 d . U . . .
H14 H 0.5603 0.9169 0.2385 0.109 Uiso 1 1 calc R . . . .
C15 C 0.6079(3) 0.9822(6) 0.2902(4) 0.067(3) Uani 1 1 d . U . . .
C16 C 0.6032(4) 1.0482(7) 0.2594(4) 0.084(3) Uani 1 1 d . U . . .
H16 H 0.5811 1.0514 0.2262 0.101 Uiso 1 1 calc R . . . .
C17 C 0.6294(4) 1.1049(7) 0.2767(4) 0.076(3) Uani 1 1 d . U . . .
H17 H 0.6261 1.1473 0.2560 0.091 Uiso 1 1 calc R . . . .
C18 C 0.6601(3) 1.0998(6) 0.3238(4) 0.066(3) Uani 1 1 d . U . . .
H18 H 0.6783 1.1402 0.3358 0.080 Uiso 1 1 calc R . . . .
C19 C 0.6675(3) 1.0392(6) 0.3569(4) 0.064(3) Uani 1 1 d . U . . .
H19 H 0.6902 1.0393 0.3897 0.076 Uiso 1 1 calc R . . . .
C20 C 0.6407(3) 0.9768(6) 0.3414(3) 0.057(2) Uani 1 1 d . U . . .
C21 C 0.6470(3) 0.9109(5) 0.3728(3) 0.0452(19) Uani 1 1 d . U . . .
C22 C 0.6812(3) 0.9071(5) 0.4249(3) 0.0389(18) Uani 1 1 d . U . . .
H22 H 0.7019 0.9411 0.4335 0.047 Uiso 1 1 calc R . . . .
C23 C 0.7799(3) 0.9241(5) 0.6458(3) 0.0465(18) Uani 1 1 d . U . . .
C24 C 0.7943(3) 0.9949(6) 0.6771(4) 0.065(2) Uani 1 1 d . U . . .
H24 H 0.7795 1.0402 0.6659 0.078 Uiso 1 1 calc R . . . .
C25 C 0.8286(4) 0.9934(6) 0.7216(4) 0.071(3) Uani 1 1 d . U . . .
H25 H 0.8367 1.0388 0.7408 0.085 Uiso 1 1 calc R . . . .
C26 C 0.8531(4) 0.9305(6) 0.7417(4) 0.072(3) Uani 1 1 d . U . . .
C27 C 0.8882(4) 0.9306(8) 0.7911(4) 0.100(4) Uani 1 1 d . U . . .
H27 H 0.8952 0.9753 0.8110 0.121 Uiso 1 1 calc R . . . .
C28 C 0.9116(5) 0.8689(9) 0.8100(5) 0.130(5) Uani 1 1 d . U . . .
H28 H 0.9345 0.8713 0.8426 0.156 Uiso 1 1 calc R . . . .
C29 C 0.9017(4) 0.7974(8) 0.7800(4) 0.108(4) Uani 1 1 d . U . . .
H29 H 0.9181 0.7544 0.7929 0.129 Uiso 1 1 calc R . . . .
C30 C 0.8682(4) 0.7955(7) 0.7332(4) 0.092(4) Uani 1 1 d . U . . .
H30 H 0.8616 0.7502 0.7139 0.110 Uiso 1 1 calc R . . . .
C31 C 0.8416(4) 0.8620(6) 0.7115(4) 0.069(2) Uani 1 1 d . U . . .
C32 C 0.8057(3) 0.8581(5) 0.6641(3) 0.0488(19) Uani 1 1 d . U . . .
C33 C 0.7929(3) 0.7884(5) 0.6331(3) 0.0419(18) Uani 1 1 d . U . . .
H33 H 0.8118 0.7507 0.6403 0.050 Uiso 1 1 calc R . . . .
C34 C 0.6134(3) 0.6436(5) 0.4815(3) 0.0471(19) Uani 1 1 d D U . . .
C35 C 0.5746(3) 0.6042(6) 0.4668(3) 0.055(2) Uani 1 1 d D U . . .
C36 C 0.5705(3) 0.5248(6) 0.4551(4) 0.066(2) Uani 1 1 d . U . . .
C37 C 0.5987(4) 0.4792(7) 0.4533(5) 0.091(3) Uani 1 1 d . U . . .
H37 H 0.6224 0.5019 0.4612 0.109 Uiso 1 1 calc R . . . .
C38 C 0.5930(4) 0.4049(8) 0.4409(6) 0.129(5) Uani 1 1 d . U . . .
H38 H 0.6120 0.3770 0.4386 0.155 Uiso 1 1 calc R . . . .
C39 C 0.5573(5) 0.3672(9) 0.4310(6) 0.133(5) Uani 1 1 d . U . . .
H39 H 0.5537 0.3145 0.4238 0.160 Uiso 1 1 calc R . . . .
C40 C 0.5296(4) 0.4085(8) 0.4322(5) 0.106(4) Uani 1 1 d . U . . .
H40 H 0.5063 0.3840 0.4242 0.127 Uiso 1 1 calc R . . . .
C41 C 0.5340(4) 0.4868(7) 0.4448(4) 0.075(3) Uani 1 1 d . U . . .
C42 C 0.5060(4) 0.5315(7) 0.4468(4) 0.077(3) Uani 1 1 d . U . . .
H42 H 0.4832 0.5067 0.4407 0.093 Uiso 1 1 calc R . . . .
C43 C 0.5091(3) 0.6095(7) 0.4570(4) 0.074(3) Uani 1 1 d . U . . .
C44 C 0.4797(4) 0.6547(8) 0.4575(5) 0.088(3) Uani 1 1 d . U . . .
H44 H 0.4559 0.6320 0.4492 0.105 Uiso 1 1 calc R . . . .
C45 C 0.4856(4) 0.7262(8) 0.4692(5) 0.099(4) Uani 1 1 d . U . . .
H45 H 0.4659 0.7533 0.4703 0.119 Uiso 1 1 calc R . . . .
C46 C 0.5217(4) 0.7698(8) 0.4811(5) 0.094(4) Uani 1 1 d . U . . .
H46 H 0.5254 0.8223 0.4892 0.113 Uiso 1 1 calc R . . . .
C47 C 0.5485(3) 0.7255(7) 0.4790(4) 0.074(3) Uani 1 1 d . U . . .
H47 H 0.5713 0.7505 0.4853 0.089 Uiso 1 1 calc R . . . .
C48 C 0.5464(3) 0.6474(6) 0.4686(3) 0.057(2) Uani 1 1 d . U . . .
C49 C 0.6279(3) 0.9060(5) 0.4963(4) 0.0441(18) Uani 1 1 d . U . . .
C50 C 0.5981(3) 0.9624(6) 0.4941(4) 0.063(2) Uani 1 1 d . U . . .
C51 C 0.5872(3) 0.9551(6) 0.5316(4) 0.060(2) Uani 1 1 d . U . . .
C52 C 0.6014(3) 0.8950(6) 0.5692(4) 0.065(2) Uani 1 1 d . U . . .
H52 H 0.6196 0.8595 0.5707 0.078 Uiso 1 1 calc R . . . .
C53 C 0.5889(3) 0.8884(7) 0.6033(4) 0.080(3) Uani 1 1 d . U . . .
H53 H 0.5985 0.8492 0.6279 0.096 Uiso 1 1 calc R . . . .
C54 C 0.5609(4) 0.9431(8) 0.5999(5) 0.087(3) Uani 1 1 d . U . . .
H54 H 0.5512 0.9372 0.6216 0.104 Uiso 1 1 calc R . . . .
C55 C 0.5481(3) 1.0015(8) 0.5676(4) 0.084(3) Uani 1 1 d . U . . .
H55 H 0.5318 1.0385 0.5691 0.101 Uiso 1 1 calc R . . . .
C56 C 0.5595(3) 1.0086(7) 0.5292(4) 0.076(3) Uani 1 1 d . U . . .
C57 C 0.5443(3) 1.0676(7) 0.4919(4) 0.079(3) Uani 1 1 d . U . . .
H57 H 0.5269 1.1039 0.4915 0.095 Uiso 1 1 calc R . . . .
C58 C 0.5552(4) 1.0716(8) 0.4563(6) 0.102(4) Uani 1 1 d . U . . .
C59 C 0.5391(6) 1.1284(10) 0.4172(7) 0.159(6) Uani 1 1 d . U . . .
H59 H 0.5213 1.1634 0.4169 0.190 Uiso 1 1 calc R . . . .
C60 C 0.5478(6) 1.1351(10) 0.3807(8) 0.179(7) Uani 1 1 d . U . . .
H60 H 0.5352 1.1713 0.3543 0.215 Uiso 1 1 calc R . . . .
C61 C 0.5772(6) 1.0844(9) 0.3838(7) 0.163(6) Uani 1 1 d . U . . .
H61 H 0.5858 1.0903 0.3609 0.196 Uiso 1 1 calc R . . . .
C62 C 0.5925(5) 1.0285(8) 0.4193(5) 0.119(5) Uani 1 1 d . U . . .
H62 H 0.6110 0.9949 0.4198 0.143 Uiso 1 1 calc R . . . .
C63 C 0.5813(4) 1.0187(6) 0.4566(5) 0.075(3) Uani 1 1 d . U . . .
C64 C 0.6998(3) 0.7509(5) 0.6355(3) 0.049(2) Uani 1 1 d . U . . .
C65 C 0.6933(3) 0.7466(5) 0.6804(4) 0.053(2) Uani 1 1 d . U . . .
C66 C 0.7229(3) 0.7720(5) 0.7288(3) 0.053(2) Uani 1 1 d . U . . .
C67 C 0.7580(3) 0.8027(5) 0.7381(3) 0.060(2) Uani 1 1 d . U . . .
H67 H 0.7607 0.8116 0.7101 0.072 Uiso 1 1 calc R . . . .
C68 C 0.7886(4) 0.8207(6) 0.7856(4) 0.080(3) Uani 1 1 d . U . . .
H68 H 0.8122 0.8396 0.7904 0.095 Uiso 1 1 calc R . . . .
C69 C 0.7832(4) 0.8092(7) 0.8295(4) 0.083(3) Uani 1 1 d . U . . .
H69 H 0.8033 0.8213 0.8630 0.100 Uiso 1 1 calc R . . . .
C70 C 0.7471(4) 0.7796(7) 0.8191(4) 0.085(3) Uani 1 1 d . U . . .
H70 H 0.7433 0.7721 0.8464 0.102 Uiso 1 1 calc R . . . .
C71 C 0.7176(4) 0.7616(5) 0.7709(4) 0.064(2) Uani 1 1 d . U . . .
C72 C 0.6811(4) 0.7324(5) 0.7606(4) 0.064(2) Uani 1 1 d . U . . .
H72 H 0.6773 0.7283 0.7881 0.077 Uiso 1 1 calc R . . . .
C73 C 0.6516(4) 0.7100(6) 0.7140(4) 0.066(2) Uani 1 1 d . U . . .
C74 C 0.6152(4) 0.6827(7) 0.7048(5) 0.088(3) Uani 1 1 d . U . . .
H74 H 0.6115 0.6777 0.7324 0.106 Uiso 1 1 calc R . . . .
C75 C 0.5860(4) 0.6639(7) 0.6574(5) 0.091(3) Uani 1 1 d . U . . .
H75 H 0.5616 0.6495 0.6521 0.110 Uiso 1 1 calc R . . . .
C76 C 0.5914(4) 0.6653(7) 0.6153(5) 0.093(4) Uani 1 1 d . U . . .
H76 H 0.5715 0.6483 0.5829 0.111 Uiso 1 1 calc R . . . .
C77 C 0.6256(4) 0.6916(6) 0.6226(4) 0.077(3) Uani 1 1 d . U . . .
H77 H 0.6289 0.6933 0.5946 0.093 Uiso 1 1 calc R . . . .
C78 C 0.6571(3) 0.7169(5) 0.6715(4) 0.058(2) Uani 1 1 d . U . . .
N4 N 0.8040(3) 0.5657(6) 0.7741(4) 0.089(3) Uani 1 1 d . U . . .
C79 C 0.8286(5) 0.6230(9) 0.8052(6) 0.129(4) Uani 1 1 d . U . . .
H79A H 0.8260 0.6284 0.8350 0.154 Uiso 1 1 calc R . . . .
H79B H 0.8209 0.6716 0.7865 0.154 Uiso 1 1 calc R . . . .
C80 C 0.8726(5) 0.6055(11) 0.8239(6) 0.170(7) Uani 1 1 d . U . . .
H80A H 0.8754 0.6010 0.7945 0.256 Uiso 1 1 calc GR . . . .
H80B H 0.8805 0.5578 0.8429 0.256 Uiso 1 1 calc GR . . . .
H80C H 0.8891 0.6469 0.8456 0.256 Uiso 1 1 calc GR . . . .
C81 C 0.8110(4) 0.4892(8) 0.7995(5) 0.112(4) Uani 1 1 d . U . . .
H81A H 0.8360 0.4683 0.8065 0.134 Uiso 1 1 calc R . . . .
H81B H 0.7902 0.4537 0.7766 0.134 Uiso 1 1 calc R . . . .
C82 C 0.8118(5) 0.4975(10) 0.8536(6) 0.152(7) Uani 1 1 d . U . . .
H82A H 0.7853 0.4963 0.8465 0.228 Uiso 1 1 calc GR . . . .
H82B H 0.8240 0.5457 0.8699 0.228 Uiso 1 1 calc GR . . . .
H82C H 0.8266 0.4554 0.8762 0.228 Uiso 1 1 calc GR . . . .
C83 C 0.7622(4) 0.5926(8) 0.7583(5) 0.106(4) Uani 1 1 d . U . . .
H83A H 0.7614 0.5971 0.7895 0.127 Uiso 1 1 calc R . . . .
H83B H 0.7583 0.6441 0.7437 0.127 Uiso 1 1 calc R . . . .
C84 C 0.7268(5) 0.5424(10) 0.7196(6) 0.144(6) Uani 1 1 d . U . . .
H84A H 0.7150 0.5643 0.6856 0.216 Uiso 1 1 calc GR . . . .
H84B H 0.7076 0.5407 0.7296 0.216 Uiso 1 1 calc GR . . . .
H84C H 0.7358 0.4909 0.7194 0.216 Uiso 1 1 calc GR . . . .
C85 C 0.8027(5) 0.5471(9) 0.7242(5) 0.127(4) Uani 1 1 d . U . . .
H85A H 0.7808 0.5124 0.7033 0.153 Uiso 1 1 calc R . . . .
H85B H 0.8269 0.5208 0.7325 0.153 Uiso 1 1 calc R . . . .
C86 C 0.7980(5) 0.6206(9) 0.6932(5) 0.135(6) Uani 1 1 d . U . . .
H86A H 0.7728 0.6197 0.6614 0.202 Uiso 1 1 calc GR . . . .
H86B H 0.8187 0.6228 0.6859 0.202 Uiso 1 1 calc GR . . . .
H86C H 0.7996 0.6652 0.7130 0.202 Uiso 1 1 calc GR . . . .


_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 Na1 3.4675(12) . ?
Cr1 O1 1.960(6) . ?
Cr1 O6 1.938(6) . ?
Cr1 O7 2.012(6) . ?
Cr1 O13 1.870(6) . ?
Cr1 O12 2.033(5) . ?
Cr1 N1 2.013(6) . ?
Cr2 Na1 3.5256(16) . ?
Cr2 O2 1.962(6) . ?
Cr2 O3 1.925(6) . ?
Cr2 O13 1.880(5) . ?
Cr2 O8 2.023(6) . ?
Cr2 O9 2.031(6) . ?
Cr2 N2 2.013(7) . ?
Cr3 Na1 3.4752(12) . ?
Cr3 O4 1.969(5) . ?
Cr3 O5 1.938(6) . ?
Cr3 O13 1.873(6) . ?
Cr3 O10 2.043(6) . ?
Cr3 O11 2.027(5) . ?
Cr3 N3 1.984(8) . ?
Na1 O2 2.430(6) 7_666 ?
Na1 O2 2.430(6) . ?
Na1 O4 2.442(5) . ?
Na1 O4 2.442(5) 7_666 ?
Na1 O6 2.377(5) 7_666 ?
Na1 O6 2.377(5) . ?
Na1 N1 2.838(7) 7_666 ?
Na1 N1 2.838(7) . ?
Na1 N2 2.917(7) . ?
Na1 N2 2.917(7) 7_666 ?
Na1 N3 2.826(6) 7_666 ?
Na1 N3 2.826(6) . ?
O1 C1 1.303(9) . ?
O2 N1 1.381(8) . ?
O3 C12 1.365(11) . ?
O4 N2 1.376(8) . ?
O5 C23 1.278(10) . ?
O6 N3 1.397(8) . ?
O7 C34 1.236(10) . ?
O8 C34 1.283(10) . ?
O9 C49 1.234(9) . ?
O10 C49 1.259(10) . ?
O11 C64 1.244(10) . ?
O12 C64 1.249(9) . ?
N1 C11 1.279(9) . ?
N2 C22 1.269(9) . ?
N3 C33 1.289(10) . ?
C1 C2 1.429(12) . ?
C1 C10 1.396(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.346(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(12) . ?
C4 C5 1.416(13) . ?
C4 C9 1.433(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.326(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(15) . ?
C7 H7 0.9300 . ?
C7 C8 1.357(12) . ?
C8 H8 0.9300 . ?
C8 C9 1.453(11) . ?
C9 C10 1.410(11) . ?
C10 C11 1.433(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.415(12) . ?
C12 C21 1.373(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.322(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.438(15) . ?
C15 C16 1.425(14) . ?
C15 C20 1.414(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.322(15) . ?
C17 H17 0.9300 . ?
C17 C18 1.311(13) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.412(13) . ?
C20 C21 1.421(12) . ?
C21 C22 1.451(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.469(12) . ?
C23 C32 1.436(13) . ?
C24 H24 0.9300 . ?
C24 C25 1.323(14) . ?
C25 H25 0.9300 . ?
C25 C26 1.371(15) . ?
C26 C27 1.417(15) . ?
C26 C31 1.418(13) . ?
C27 H27 0.9300 . ?
C27 C28 1.330(18) . ?
C28 H28 0.9300 . ?
C28 C29 1.462(17) . ?
C29 H29 0.9300 . ?
C29 C30 1.346(14) . ?
C30 H30 0.9300 . ?
C30 C31 1.462(15) . ?
C31 C32 1.401(13) . ?
C32 C33 1.446(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.525(7) . ?
C35 C36 1.406(13) . ?
C35 C48 1.371(13) . ?
C36 C37 1.396(15) . ?
C36 C41 1.468(14) . ?
C37 H37 0.9300 . ?
C37 C38 1.324(15) . ?
C38 H38 0.9300 . ?
C38 C39 1.443(18) . ?
C39 H39 0.9300 . ?
C39 C40 1.328(18) . ?
C40 H40 0.9300 . ?
C40 C41 1.391(15) . ?
C41 C42 1.385(15) . ?
C42 H42 0.9300 . ?
C42 C43 1.374(14) . ?
C43 C44 1.410(15) . ?
C43 C48 1.486(13) . ?
C44 H44 0.9300 . ?
C44 C45 1.274(15) . ?
C45 H45 0.9300 . ?
C45 C46 1.488(16) . ?
C46 H46 0.9300 . ?
C46 C47 1.340(14) . ?
C47 H47 0.9300 . ?
C47 C48 1.379(13) . ?
C49 C50 1.509(13) . ?
C50 C51 1.424(13) . ?
C50 C63 1.377(14) . ?
C51 C52 1.423(13) . ?
C51 C56 1.409(14) . ?
C52 H52 0.9300 . ?
C52 C53 1.371(12) . ?
C53 H53 0.9300 . ?
C53 C54 1.423(15) . ?
C54 H54 0.9300 . ?
C54 C55 1.310(15) . ?
C55 H55 0.9300 . ?
C55 C56 1.463(14) . ?
C56 C57 1.405(15) . ?
C57 H57 0.9300 . ?
C57 C58 1.366(15) . ?
C58 C59 1.410(18) . ?
C58 C63 1.378(15) . ?
C59 H59 0.9300 . ?
C59 C60 1.330(19) . ?
C60 H60 0.9300 . ?
C60 C61 1.425(19) . ?
C61 H61 0.9300 . ?
C61 C62 1.334(16) . ?
C62 H62 0.9300 . ?
C62 C63 1.435(15) . ?
C64 C65 1.520(10) . ?
C65 C66 1.388(13) . ?
C65 C78 1.415(13) . ?
C66 C67 1.376(13) . ?
C66 C71 1.415(11) . ?
C67 H67 0.9300 . ?
C67 C68 1.348(13) . ?
C68 H68 0.9300 . ?
C68 C69 1.474(13) . ?
C69 H69 0.9300 . ?
C69 C70 1.396(16) . ?
C70 H70 0.9300 . ?
C70 C71 1.348(14) . ?
C71 C72 1.407(15) . ?
C72 H72 0.9300 . ?
C72 C73 1.338(14) . ?
C73 C74 1.403(15) . ?
C73 C78 1.428(11) . ?
C74 H74 0.9300 . ?
C74 C75 1.333(15) . ?
C75 H75 0.9300 . ?
C75 C76 1.407(13) . ?
C76 H76 0.9300 . ?
C76 C77 1.338(15) . ?
C77 H77 0.9300 . ?
C77 C78 1.419(14) . ?
N4 C79 1.364(17) . ?
N4 C81 1.482(14) . ?
N4 C83 1.543(16) . ?
N4 C85 1.526(14) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.56(2) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.638(17) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.542(18) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C86 1.533(17) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?

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 Na1 108.74(17) . . ?
O1 Cr1 O7 89.9(2) . . ?
O1 Cr1 O12 92.0(2) . . ?
O1 Cr1 N1 88.1(2) . . ?
O6 Cr1 Na1 41.08(14) . . ?
O6 Cr1 O1 90.8(2) . . ?
O6 Cr1 O7 177.1(2) . . ?
O6 Cr1 O12 93.7(2) . . ?
O6 Cr1 N1 89.5(2) . . ?
O7 Cr1 Na1 136.10(16) . . ?
O7 Cr1 O12 89.1(2) . . ?
O7 Cr1 N1 87.7(2) . . ?
O13 Cr1 Na1 70.98(17) . . ?
O13 Cr1 O1 178.1(2) . . ?
O13 Cr1 O6 90.1(2) . . ?
O13 Cr1 O7 89.1(3) . . ?
O13 Cr1 O12 89.6(2) . . ?
O13 Cr1 N1 90.2(3) . . ?
O12 Cr1 Na1 127.97(17) . . ?
N1 Cr1 Na1 54.93(19) . . ?
N1 Cr1 O12 176.8(3) . . ?
O2 Cr2 Na1 41.41(16) . . ?
O2 Cr2 O8 92.9(2) . . ?
O2 Cr2 O9 177.1(2) . . ?
O2 Cr2 N2 89.7(2) . . ?
O3 Cr2 Na1 109.77(19) . . ?
O3 Cr2 O2 90.5(2) . . ?
O3 Cr2 O8 91.6(3) . . ?
O3 Cr2 O9 90.6(3) . . ?
O3 Cr2 N2 87.6(3) . . ?
O13 Cr2 Na1 69.37(18) . . ?
O13 Cr2 O2 89.6(2) . . ?
O13 Cr2 O3 178.4(3) . . ?
O13 Cr2 O8 90.0(2) . . ?
O13 Cr2 O9 89.1(2) . . ?
O13 Cr2 N2 90.8(3) . . ?
O8 Cr2 Na1 126.90(19) . . ?
O8 Cr2 O9 89.7(2) . . ?
O9 Cr2 Na1 135.75(18) . . ?
N2 Cr2 Na1 55.8(2) . . ?
N2 Cr2 O8 177.3(3) . . ?
N2 Cr2 O9 87.7(3) . . ?
O4 Cr3 Na1 43.12(15) . . ?
O4 Cr3 O10 92.2(2) . . ?
O4 Cr3 O11 177.4(2) . . ?
O4 Cr3 N3 91.1(2) . . ?
O5 Cr3 Na1 108.26(17) . . ?
O5 Cr3 O4 89.9(2) . . ?
O5 Cr3 O10 92.0(3) . . ?
O5 Cr3 O11 92.5(2) . . ?
O5 Cr3 N3 88.0(3) . . ?
O13 Cr3 Na1 70.75(17) . . ?
O13 Cr3 O4 90.6(2) . . ?
O13 Cr3 O5 177.8(3) . . ?
O13 Cr3 O10 90.1(3) . . ?
O13 Cr3 O11 87.0(2) . . ?
O13 Cr3 N3 89.9(3) . . ?
O10 Cr3 Na1 128.54(15) . . ?
O11 Cr3 Na1 134.82(18) . . ?
O11 Cr3 O10 88.8(2) . . ?
N3 Cr3 Na1 54.41(17) . . ?
N3 Cr3 O10 176.8(2) . . ?
N3 Cr3 O11 88.0(3) . . ?
O2 Na1 O2 180.0(2) 7_666 . ?
O2 Na1 O4 93.88(18) . 7_666 ?
O2 Na1 O4 93.88(18) 7_666 . ?
O2 Na1 O4 86.12(18) . . ?
O2 Na1 O4 86.12(18) 7_666 7_666 ?
O2 Na1 N1 29.10(17) 7_666 7_666 ?
O2 Na1 N1 150.90(17) 7_666 . ?
O2 Na1 N1 29.10(18) . . ?
O2 Na1 N1 150.90(17) . 7_666 ?
O2 Na1 N2 62.49(18) . . ?
O2 Na1 N2 117.51(18) . 7_666 ?
O2 Na1 N2 117.51(18) 7_666 . ?
O2 Na1 N2 62.48(18) 7_666 7_666 ?
O2 Na1 N3 78.32(19) 7_666 . ?
O2 Na1 N3 101.68(19) . . ?
O2 Na1 N3 78.32(19) . 7_666 ?
O2 Na1 N3 101.69(19) 7_666 7_666 ?
O4 Na1 O4 180.0 . 7_666 ?
O4 Na1 N1 78.45(19) 7_666 . ?
O4 Na1 N1 78.45(19) . 7_666 ?
O4 Na1 N1 101.55(19) 7_666 7_666 ?
O4 Na1 N1 101.55(19) . . ?
O4 Na1 N2 28.00(16) . . ?
O4 Na1 N2 28.00(16) 7_666 7_666 ?
O4 Na1 N2 152.00(16) 7_666 . ?
O4 Na1 N2 152.00(16) . 7_666 ?
O4 Na1 N3 64.26(18) 7_666 7_666 ?
O4 Na1 N3 115.74(18) . 7_666 ?
O4 Na1 N3 115.74(18) 7_666 . ?
O4 Na1 N3 64.26(18) . . ?
O6 Na1 O2 87.62(18) . . ?
O6 Na1 O2 92.38(18) . 7_666 ?
O6 Na1 O2 92.38(18) 7_666 . ?
O6 Na1 O2 87.62(18) 7_666 7_666 ?
O6 Na1 O4 91.28(16) 7_666 . ?
O6 Na1 O4 91.29(16) . 7_666 ?
O6 Na1 O4 88.71(16) 7_666 7_666 ?
O6 Na1 O4 88.71(16) . . ?
O6 Na1 O6 180.0 . 7_666 ?
O6 Na1 N1 63.78(18) . . ?
O6 Na1 N1 63.78(18) 7_666 7_666 ?
O6 Na1 N1 116.22(18) 7_666 . ?
O6 Na1 N1 116.22(18) . 7_666 ?
O6 Na1 N2 101.80(18) 7_666 7_666 ?
O6 Na1 N2 78.20(18) . 7_666 ?
O6 Na1 N2 101.79(18) . . ?
O6 Na1 N2 78.20(18) 7_666 . ?
O6 Na1 N3 150.43(17) 7_666 . ?
O6 Na1 N3 29.57(17) 7_666 7_666 ?
O6 Na1 N3 29.57(17) . . ?
O6 Na1 N3 150.43(17) . 7_666 ?
N1 Na1 N1 180.0 7_666 . ?
N1 Na1 N2 85.2(2) 7_666 7_666 ?
N1 Na1 N2 94.8(2) . 7_666 ?
N1 Na1 N2 94.8(2) 7_666 . ?
N1 Na1 N2 85.2(2) . . ?
N2 Na1 N2 180.0(2) 7_666 . ?
N3 Na1 N1 86.32(19) 7_666 7_666 ?
N3 Na1 N1 93.68(19) . 7_666 ?
N3 Na1 N1 93.67(19) 7_666 . ?
N3 Na1 N1 86.32(19) . . ?
N3 Na1 N2 94.60(19) . 7_666 ?
N3 Na1 N2 85.40(19) . . ?
N3 Na1 N2 85.40(19) 7_666 7_666 ?
N3 Na1 N2 94.60(19) 7_666 . ?
N3 Na1 N3 180.0(3) . 7_666 ?
C1 O1 Cr1 128.3(5) . . ?
Cr2 O2 Na1 106.3(2) . . ?
N1 O2 Cr2 111.7(4) . . ?
N1 O2 Na1 92.1(4) . . ?
C12 O3 Cr2 128.8(6) . . ?
Cr3 O4 Na1 103.4(2) . . ?
N2 O4 Cr3 111.1(4) . . ?
N2 O4 Na1 95.6(4) . . ?
C23 O5 Cr3 127.7(6) . . ?
Cr1 O6 Na1 106.5(2) . . ?
N3 O6 Cr1 110.9(4) . . ?
N3 O6 Na1 93.4(3) . . ?
C34 O7 Cr1 127.1(5) . . ?
Cr1 O13 Cr2 116.0(3) . . ?
Cr1 O13 Cr3 116.2(3) . . ?
Cr3 O13 Cr2 115.0(3) . . ?
C34 O8 Cr2 129.8(5) . . ?
C49 O9 Cr2 126.1(6) . . ?
C49 O10 Cr3 130.1(6) . . ?
C64 O11 Cr3 126.9(5) . . ?
C64 O12 Cr1 129.3(5) . . ?
Cr1 N1 Na1 89.6(2) . . ?
O2 N1 Cr1 115.6(5) . . ?
O2 N1 Na1 58.8(3) . . ?
C11 N1 Cr1 127.9(6) . . ?
C11 N1 Na1 116.0(5) . . ?
C11 N1 O2 116.4(6) . . ?
Cr2 N2 Na1 89.4(2) . . ?
O4 N2 Cr2 115.6(4) . . ?
O4 N2 Na1 56.4(3) . . ?
C22 N2 Cr2 129.0(6) . . ?
C22 N2 Na1 117.2(5) . . ?
C22 N2 O4 115.4(7) . . ?
Cr3 N3 Na1 90.8(2) . . ?
O6 N3 Cr3 116.4(5) . . ?
O6 N3 Na1 57.1(3) . . ?
C33 N3 Cr3 129.4(6) . . ?
C33 N3 Na1 113.1(5) . . ?
C33 N3 O6 114.0(7) . . ?
O1 C1 C2 116.6(7) . . ?
O1 C1 C10 125.3(8) . . ?
C10 C1 C2 118.0(8) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(8) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.7(9) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 121.7(9) . . ?
C3 C4 C9 117.8(8) . . ?
C5 C4 C9 119.9(9) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(11) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.7(11) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.5(10) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(9) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C8 115.6(8) . . ?
C10 C9 C4 120.3(7) . . ?
C10 C9 C8 124.0(8) . . ?
C1 C10 C9 119.7(8) . . ?
C1 C10 C11 121.5(7) . . ?
C9 C10 C11 118.7(7) . . ?
N1 C11 C10 125.5(7) . . ?
N1 C11 H11 117.3 . . ?
C10 C11 H11 117.3 . . ?
O3 C12 C13 114.7(9) . . ?
O3 C12 C21 123.7(8) . . ?
C21 C12 C13 121.3(9) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.3(10) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 118.2 . . ?
C13 C14 C15 123.5(10) . . ?
C15 C14 H14 118.2 . . ?
C16 C15 C14 124.3(10) . . ?
C20 C15 C14 115.4(9) . . ?
C20 C15 C16 120.2(10) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 121.9(11) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 120.9 . . ?
C18 C17 C16 118.2(11) . . ?
C18 C17 H17 120.9 . . ?
C17 C18 H18 117.6 . . ?
C17 C18 C19 124.8(11) . . ?
C19 C18 H18 117.6 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(10) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C21 121.8(9) . . ?
C19 C20 C15 114.6(9) . . ?
C19 C20 C21 123.5(9) . . ?
C12 C21 C20 117.9(8) . . ?
C12 C21 C22 121.7(8) . . ?
C20 C21 C22 120.3(8) . . ?
N2 C22 C21 124.9(8) . . ?
N2 C22 H22 117.5 . . ?
C21 C22 H22 117.5 . . ?
O5 C23 C24 116.1(9) . . ?
O5 C23 C32 126.9(8) . . ?
C32 C23 C24 117.0(9) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(11) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 117.3 . . ?
C24 C25 C26 125.5(10) . . ?
C26 C25 H25 117.3 . . ?
C25 C26 C27 123.1(11) . . ?
C25 C26 C31 117.5(11) . . ?
C27 C26 C31 119.4(12) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 C26 122.2(12) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(12) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.8 . . ?
C30 C29 C28 118.3(13) . . ?
C30 C29 H29 120.8 . . ?
C29 C30 H30 118.8 . . ?
C29 C30 C31 122.4(11) . . ?
C31 C30 H30 118.8 . . ?
C26 C31 C30 117.0(10) . . ?
C32 C31 C26 120.9(11) . . ?
C32 C31 C30 122.1(9) . . ?
C23 C32 C33 118.2(8) . . ?
C31 C32 C23 119.7(8) . . ?
C31 C32 C33 122.0(9) . . ?
N3 C33 C32 124.5(9) . . ?
N3 C33 H33 117.7 . . ?
C32 C33 H33 117.7 . . ?
O7 C34 O8 127.7(7) . . ?
O7 C34 C35 118.2(8) . . ?
O8 C34 C35 114.0(8) . . ?
C36 C35 C34 118.3(9) . . ?
C48 C35 C34 118.0(8) . . ?
C48 C35 C36 123.6(9) . . ?
C35 C36 C41 117.4(10) . . ?
C37 C36 C35 124.9(10) . . ?
C37 C36 C41 117.7(10) . . ?
C36 C37 H37 118.8 . . ?
C38 C37 C36 122.5(12) . . ?
C38 C37 H37 118.8 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(14) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.4(14) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 118.5 . . ?
C39 C40 C41 122.9(13) . . ?
C41 C40 H40 118.5 . . ?
C40 C41 C36 117.4(12) . . ?
C42 C41 C36 118.0(11) . . ?
C42 C41 C40 124.6(12) . . ?
C41 C42 H42 117.3 . . ?
C43 C42 C41 125.4(11) . . ?
C43 C42 H42 117.3 . . ?
C42 C43 C44 124.7(11) . . ?
C42 C43 C48 116.3(11) . . ?
C44 C43 C48 119.0(11) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.5(12) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 117.6 . . ?
C44 C45 C46 124.9(13) . . ?
C46 C45 H45 117.6 . . ?
C45 C46 H46 123.6 . . ?
C47 C46 C45 112.8(12) . . ?
C47 C46 H46 123.6 . . ?
C46 C47 H47 115.9 . . ?
C46 C47 C48 128.1(11) . . ?
C48 C47 H47 115.9 . . ?
C35 C48 C43 119.2(9) . . ?
C35 C48 C47 126.1(9) . . ?
C47 C48 C43 114.6(10) . . ?
O9 C49 O10 128.1(8) . . ?
O9 C49 C50 117.3(9) . . ?
O10 C49 C50 114.5(8) . . ?
C51 C50 C49 118.1(9) . . ?
C63 C50 C49 121.3(9) . . ?
C63 C50 C51 120.6(10) . . ?
C52 C51 C50 123.3(9) . . ?
C56 C51 C50 117.3(10) . . ?
C56 C51 C52 119.4(9) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121.3(10) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 H53 120.9 . . ?
C52 C53 C54 118.2(12) . . ?
C54 C53 H53 120.9 . . ?
C53 C54 H54 118.5 . . ?
C55 C54 C53 123.1(12) . . ?
C55 C54 H54 118.5 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.2(12) . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 117.7(12) . . ?
C57 C56 C51 120.7(11) . . ?
C57 C56 C55 121.6(11) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 C56 119.8(11) . . ?
C58 C57 H57 120.1 . . ?
C57 C58 C59 120.8(13) . . ?
C57 C58 C63 120.9(13) . . ?
C63 C58 C59 118.2(13) . . ?
C58 C59 H59 117.9 . . ?
C60 C59 C58 124.3(15) . . ?
C60 C59 H59 117.9 . . ?
C59 C60 H60 121.4 . . ?
C59 C60 C61 117.2(16) . . ?
C61 C60 H60 121.4 . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.6(15) . . ?
C62 C61 H61 119.7 . . ?
C61 C62 H62 119.1 . . ?
C61 C62 C63 121.8(13) . . ?
C63 C62 H62 119.1 . . ?
C50 C63 C58 120.6(11) . . ?
C50 C63 C62 121.6(11) . . ?
C58 C63 C62 117.7(12) . . ?
O11 C64 O12 128.7(7) . . ?
O11 C64 C65 115.7(7) . . ?
O12 C64 C65 115.6(8) . . ?
C66 C65 C64 119.4(9) . . ?
C66 C65 C78 121.8(8) . . ?
C78 C65 C64 118.8(9) . . ?
C65 C66 C71 118.4(10) . . ?
C67 C66 C65 122.8(8) . . ?
C67 C66 C71 118.7(10) . . ?
C66 C67 H67 118.1 . . ?
C68 C67 C66 123.8(9) . . ?
C68 C67 H67 118.1 . . ?
C67 C68 H68 121.3 . . ?
C67 C68 C69 117.5(12) . . ?
C69 C68 H68 121.3 . . ?
C68 C69 H69 121.1 . . ?
C70 C69 C68 117.8(11) . . ?
C70 C69 H69 121.1 . . ?
C69 C70 H70 118.8 . . ?
C71 C70 C69 122.3(11) . . ?
C71 C70 H70 118.8 . . ?
C70 C71 C66 119.8(11) . . ?
C70 C71 C72 122.2(10) . . ?
C72 C71 C66 118.0(10) . . ?
C71 C72 H72 117.7 . . ?
C73 C72 C71 124.7(9) . . ?
C73 C72 H72 117.7 . . ?
C72 C73 C74 123.1(10) . . ?
C72 C73 C78 117.9(10) . . ?
C74 C73 C78 118.9(11) . . ?
C73 C74 H74 119.4 . . ?
C75 C74 C73 121.2(11) . . ?
C75 C74 H74 119.4 . . ?
C74 C75 H75 119.4 . . ?
C74 C75 C76 121.2(13) . . ?
C76 C75 H75 119.4 . . ?
C75 C76 H76 120.5 . . ?
C77 C76 C75 118.9(12) . . ?
C77 C76 H76 120.5 . . ?
C76 C77 H77 118.7 . . ?
C76 C77 C78 122.7(10) . . ?
C78 C77 H77 118.7 . . ?
C65 C78 C73 118.9(10) . . ?
C65 C78 C77 124.3(8) . . ?
C77 C78 C73 116.8(10) . . ?
C79 N4 C81 114.6(12) . . ?
C79 N4 C83 105.0(12) . . ?
C79 N4 C85 118.8(12) . . ?
C81 N4 C83 107.8(10) . . ?
C81 N4 C85 103.4(10) . . ?
C85 N4 C83 106.7(10) . . ?
N4 C79 H79A 109.3 . . ?
N4 C79 H79B 109.3 . . ?
N4 C79 C80 111.7(15) . . ?
H79A C79 H79B 107.9 . . ?
C80 C79 H79A 109.3 . . ?
C80 C79 H79B 109.3 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N4 C81 H81A 109.6 . . ?
N4 C81 H81B 109.6 . . ?
N4 C81 C82 110.3(11) . . ?
H81A C81 H81B 108.1 . . ?
C82 C81 H81A 109.6 . . ?
C82 C81 H81B 109.6 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N4 C83 H83A 107.8 . . ?
N4 C83 H83B 107.8 . . ?
H83A C83 H83B 107.1 . . ?
C84 C83 N4 118.1(12) . . ?
C84 C83 H83A 107.8 . . ?
C84 C83 H83B 107.8 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N4 C85 H85A 109.3 . . ?
N4 C85 H85B 109.3 . . ?
N4 C85 C86 111.5(12) . . ?
H85A C85 H85B 108.0 . . ?
C86 C85 H85A 109.3 . . ?
C86 C85 H85B 109.3 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 O1 C1 C2 -164.5(6) . . . . ?
Cr1 O1 C1 C10 18.3(12) . . . . ?
Cr1 O6 N3 Cr3 -36.7(5) . . . . ?
Cr1 O6 N3 Na1 -109.1(3) . . . . ?
Cr1 O6 N3 C33 148.0(5) . . . . ?
Cr1 O7 C34 O8 1.7(12) . . . . ?
Cr1 O7 C34 C35 178.6(5) . . . . ?
Cr1 O12 C64 O11 -14.5(16) . . . . ?
Cr1 O12 C64 C65 164.7(6) . . . . ?
Cr1 N1 C11 C10 3.4(13) . . . . ?
Cr2 O2 N1 Cr1 -35.9(6) . . . . ?
Cr2 O2 N1 Na1 -108.5(3) . . . . ?
Cr2 O2 N1 C11 145.8(6) . . . . ?
Cr2 O3 C12 C13 -164.9(7) . . . . ?
Cr2 O3 C12 C21 21.3(14) . . . . ?
Cr2 O8 C34 O7 -17.2(13) . . . . ?
Cr2 O8 C34 C35 165.8(6) . . . . ?
Cr2 O9 C49 O10 0.1(12) . . . . ?
Cr2 O9 C49 C50 178.7(6) . . . . ?
Cr2 N2 C22 C21 4.6(12) . . . . ?
Cr3 O4 N2 Cr2 -36.2(5) . . . . ?
Cr3 O4 N2 Na1 -106.7(3) . . . . ?
Cr3 O4 N2 C22 146.3(6) . . . . ?
Cr3 O5 C23 C24 -159.7(5) . . . . ?
Cr3 O5 C23 C32 23.9(11) . . . . ?
Cr3 O10 C49 O9 -17.1(12) . . . . ?
Cr3 O10 C49 C50 164.2(6) . . . . ?
Cr3 O11 C64 O12 -2.6(15) . . . . ?
Cr3 O11 C64 C65 178.2(6) . . . . ?
Cr3 N3 C33 C32 9.2(11) . . . . ?
Na1 Cr1 O13 Cr2 70.9(3) . . . . ?
Na1 Cr1 O13 Cr3 -69.0(3) . . . . ?
Na1 Cr2 O13 Cr1 -69.9(3) . . . . ?
Na1 Cr2 O13 Cr3 70.5(3) . . . . ?
Na1 Cr3 O13 Cr1 68.9(3) . . . . ?
Na1 Cr3 O13 Cr2 -71.4(3) . . . . ?
Na1 O2 N1 Cr1 72.6(4) . . . . ?
Na1 O2 N1 C11 -105.8(7) . . . . ?
Na1 O4 N2 Cr2 70.6(4) . . . . ?
Na1 O4 N2 C22 -107.0(6) . . . . ?
Na1 O6 N3 Cr3 72.4(4) . . . . ?
Na1 O6 N3 C33 -102.9(6) . . . . ?
Na1 N1 C11 C10 115.1(8) . . . . ?
Na1 N2 C22 C21 118.2(8) . . . . ?
Na1 N3 C33 C32 120.9(7) . . . . ?
O1 C1 C2 C3 178.6(10) . . . . ?
O1 C1 C10 C9 -175.8(9) . . . . ?
O1 C1 C10 C11 -0.1(14) . . . . ?
O2 Cr2 O13 Cr1 -32.9(3) . . . . ?
O2 Cr2 O13 Cr3 107.5(3) . . . . ?
O2 N1 C11 C10 -178.5(7) . . . . ?
O3 C12 C13 C14 176.1(11) . . . . ?
O3 C12 C21 C20 -176.4(8) . . . . ?
O3 C12 C21 C22 -0.5(14) . . . . ?
O4 Cr3 O13 Cr1 107.9(3) . . . . ?
O4 Cr3 O13 Cr2 -32.4(3) . . . . ?
O4 N2 C22 C21 -178.2(7) . . . . ?
O5 C23 C24 C25 179.0(8) . . . . ?
O5 C23 C32 C31 -179.7(8) . . . . ?
O5 C23 C32 C33 -1.5(12) . . . . ?
O6 Cr1 O13 Cr2 108.0(3) . . . . ?
O6 Cr1 O13 Cr3 -31.9(3) . . . . ?
O6 N3 C33 C32 -176.3(6) . . . . ?
O7 Cr1 O13 Cr2 -69.2(3) . . . . ?
O7 Cr1 O13 Cr3 150.9(3) . . . . ?
O7 C34 C35 C36 -65.6(11) . . . . ?
O7 C34 C35 C48 110.9(10) . . . . ?
O8 Cr2 O13 Cr1 60.0(3) . . . . ?
O8 Cr2 O13 Cr3 -159.6(3) . . . . ?
O8 C34 C35 C36 111.7(10) . . . . ?
O8 C34 C35 C48 -71.9(10) . . . . ?
O9 Cr2 O13 Cr1 149.7(3) . . . . ?
O9 Cr2 O13 Cr3 -69.9(3) . . . . ?
O9 C49 C50 C51 108.6(10) . . . . ?
O9 C49 C50 C63 -70.4(12) . . . . ?
O10 Cr3 O13 Cr1 -159.9(3) . . . . ?
O10 Cr3 O13 Cr2 59.8(3) . . . . ?
O10 C49 C50 C51 -72.5(11) . . . . ?
O10 C49 C50 C63 108.5(11) . . . . ?
O11 Cr3 O13 Cr1 -71.1(3) . . . . ?
O11 Cr3 O13 Cr2 148.6(3) . . . . ?
O11 C64 C65 C66 -68.1(12) . . . . ?
O11 C64 C65 C78 111.7(10) . . . . ?
O12 Cr1 O13 Cr2 -158.3(3) . . . . ?
O12 Cr1 O13 Cr3 61.8(3) . . . . ?
O12 C64 C65 C66 112.6(10) . . . . ?
O12 C64 C65 C78 -67.6(12) . . . . ?
N1 Cr1 O13 Cr2 18.5(4) . . . . ?
N1 Cr1 O13 Cr3 -121.5(3) . . . . ?
N2 Cr2 O13 Cr1 -122.6(3) . . . . ?
N2 Cr2 O13 Cr3 17.8(3) . . . . ?
N3 Cr3 O13 Cr1 16.9(3) . . . . ?
N3 Cr3 O13 Cr2 -123.5(3) . . . . ?
C1 C2 C3 C4 -4.8(17) . . . . ?
C1 C10 C11 N1 -11.1(14) . . . . ?
C2 C1 C10 C9 7.1(13) . . . . ?
C2 C1 C10 C11 -177.2(8) . . . . ?
C2 C3 C4 C5 -179.1(13) . . . . ?
C2 C3 C4 C9 10.2(17) . . . . ?
C3 C4 C5 C6 -176.2(15) . . . . ?
C3 C4 C9 C8 175.5(10) . . . . ?
C3 C4 C9 C10 -6.9(16) . . . . ?
C4 C5 C6 C7 3(3) . . . . ?
C4 C9 C10 C1 -1.7(14) . . . . ?
C4 C9 C10 C11 -177.5(9) . . . . ?
C5 C4 C9 C8 4.6(17) . . . . ?
C5 C4 C9 C10 -177.8(12) . . . . ?
C5 C6 C7 C8 0(3) . . . . ?
C6 C7 C8 C9 -1(2) . . . . ?
C7 C8 C9 C4 -1.5(16) . . . . ?
C7 C8 C9 C10 -178.9(12) . . . . ?
C8 C9 C10 C1 175.7(9) . . . . ?
C8 C9 C10 C11 -0.2(14) . . . . ?
C9 C4 C5 C6 -6(2) . . . . ?
C9 C10 C11 N1 164.7(9) . . . . ?
C10 C1 C2 C3 -4.1(15) . . . . ?
C12 C13 C14 C15 3.7(19) . . . . ?
C12 C21 C22 N2 -12.5(13) . . . . ?
C13 C12 C21 C20 10.2(14) . . . . ?
C13 C12 C21 C22 -173.9(9) . . . . ?
C13 C14 C15 C16 178.6(12) . . . . ?
C13 C14 C15 C20 1.6(18) . . . . ?
C14 C15 C16 C17 -175.2(12) . . . . ?
C14 C15 C20 C19 175.2(10) . . . . ?
C14 C15 C20 C21 -1.1(15) . . . . ?
C15 C16 C17 C18 -0.8(19) . . . . ?
C15 C20 C21 C12 -4.6(14) . . . . ?
C15 C20 C21 C22 179.4(9) . . . . ?
C16 C15 C20 C19 -1.9(15) . . . . ?
C16 C15 C20 C21 -178.2(10) . . . . ?
C16 C17 C18 C19 0.6(18) . . . . ?
C17 C18 C19 C20 -1.1(17) . . . . ?
C18 C19 C20 C15 1.7(14) . . . . ?
C18 C19 C20 C21 177.9(9) . . . . ?
C19 C20 C21 C12 179.4(9) . . . . ?
C19 C20 C21 C22 3.4(14) . . . . ?
C20 C15 C16 C17 1.6(18) . . . . ?
C20 C21 C22 N2 163.3(8) . . . . ?
C21 C12 C13 C14 -9.9(17) . . . . ?
C23 C24 C25 C26 1.0(16) . . . . ?
C23 C32 C33 N3 -15.4(12) . . . . ?
C24 C23 C32 C31 3.9(12) . . . . ?
C24 C23 C32 C33 -177.9(7) . . . . ?
C24 C25 C26 C27 -175.6(11) . . . . ?
C24 C25 C26 C31 2.5(17) . . . . ?
C25 C26 C27 C28 179.8(14) . . . . ?
C25 C26 C31 C30 179.6(10) . . . . ?
C25 C26 C31 C32 -2.7(15) . . . . ?
C26 C27 C28 C29 0(3) . . . . ?
C26 C31 C32 C23 -0.5(14) . . . . ?
C26 C31 C32 C33 -178.6(9) . . . . ?
C27 C26 C31 C30 -2.3(16) . . . . ?
C27 C26 C31 C32 175.4(10) . . . . ?
C27 C28 C29 C30 -1(2) . . . . ?
C28 C29 C30 C31 0(2) . . . . ?
C29 C30 C31 C26 1.4(18) . . . . ?
C29 C30 C31 C32 -176.3(12) . . . . ?
C30 C31 C32 C23 177.1(9) . . . . ?
C30 C31 C32 C33 -1.0(15) . . . . ?
C31 C26 C27 C28 2(2) . . . . ?
C31 C32 C33 N3 162.8(8) . . . . ?
C32 C23 C24 C25 -4.2(12) . . . . ?
C34 C35 C36 C37 -3.3(16) . . . . ?
C34 C35 C36 C41 175.6(9) . . . . ?
C34 C35 C48 C43 -177.0(8) . . . . ?
C34 C35 C48 C47 5.0(15) . . . . ?
C35 C36 C37 C38 -178.5(12) . . . . ?
C35 C36 C41 C40 178.8(10) . . . . ?
C35 C36 C41 C42 0.6(15) . . . . ?
C36 C35 C48 C43 -0.8(15) . . . . ?
C36 C35 C48 C47 -178.8(10) . . . . ?
C36 C37 C38 C39 -3(2) . . . . ?
C36 C41 C42 C43 0.9(18) . . . . ?
C37 C36 C41 C40 -2.2(16) . . . . ?
C37 C36 C41 C42 179.6(10) . . . . ?
C37 C38 C39 C40 3(3) . . . . ?
C38 C39 C40 C41 -3(3) . . . . ?
C39 C40 C41 C36 2(2) . . . . ?
C39 C40 C41 C42 -179.5(14) . . . . ?
C40 C41 C42 C43 -177.1(11) . . . . ?
C41 C36 C37 C38 2.6(19) . . . . ?
C41 C42 C43 C44 178.1(11) . . . . ?
C41 C42 C43 C48 -2.3(17) . . . . ?
C42 C43 C44 C45 177.5(12) . . . . ?
C42 C43 C48 C35 2.1(14) . . . . ?
C42 C43 C48 C47 -179.6(10) . . . . ?
C43 C44 C45 C46 3(2) . . . . ?
C44 C43 C48 C35 -178.2(10) . . . . ?
C44 C43 C48 C47 0.0(14) . . . . ?
C44 C45 C46 C47 -1(2) . . . . ?
C45 C46 C47 C48 -1.6(19) . . . . ?
C46 C47 C48 C35 180.0(12) . . . . ?
C46 C47 C48 C43 1.9(17) . . . . ?
C48 C35 C36 C37 -179.6(10) . . . . ?
C48 C35 C36 C41 -0.6(15) . . . . ?
C48 C43 C44 C45 -2.1(18) . . . . ?
C49 C50 C51 C52 -3.3(14) . . . . ?
C49 C50 C51 C56 179.6(9) . . . . ?
C49 C50 C63 C58 -177.5(11) . . . . ?
C49 C50 C63 C62 -2.7(18) . . . . ?
C50 C51 C52 C53 -177.4(10) . . . . ?
C50 C51 C56 C55 -180.0(9) . . . . ?
C50 C51 C56 C57 -1.6(15) . . . . ?
C51 C50 C63 C58 3.5(18) . . . . ?
C51 C50 C63 C62 178.4(11) . . . . ?
C51 C52 C53 C54 0.4(16) . . . . ?
C51 C56 C57 C58 2.5(18) . . . . ?
C52 C51 C56 C55 2.8(15) . . . . ?
C52 C51 C56 C57 -178.8(10) . . . . ?
C52 C53 C54 C55 -3.5(18) . . . . ?
C53 C54 C55 C56 6.2(19) . . . . ?
C54 C55 C56 C51 -5.7(17) . . . . ?
C54 C55 C56 C57 175.9(12) . . . . ?
C55 C56 C57 C58 -179.1(11) . . . . ?
C56 C51 C52 C53 -0.3(15) . . . . ?
C56 C57 C58 C59 177.4(14) . . . . ?
C56 C57 C58 C63 0(2) . . . . ?
C57 C58 C59 C60 -178.8(19) . . . . ?
C57 C58 C63 C50 -3(2) . . . . ?
C57 C58 C63 C62 -177.6(13) . . . . ?
C58 C59 C60 C61 -4(3) . . . . ?
C59 C58 C63 C50 179.6(14) . . . . ?
C59 C58 C63 C62 5(2) . . . . ?
C59 C60 C61 C62 6(3) . . . . ?
C60 C61 C62 C63 -2(3) . . . . ?
C61 C62 C63 C50 -178.0(16) . . . . ?
C61 C62 C63 C58 -3(2) . . . . ?
C63 C50 C51 C52 175.6(10) . . . . ?
C63 C50 C51 C56 -1.4(15) . . . . ?
C63 C58 C59 C60 -1(3) . . . . ?
C64 C65 C66 C67 1.4(14) . . . . ?
C64 C65 C66 C71 -174.9(8) . . . . ?
C64 C65 C78 C73 177.6(8) . . . . ?
C64 C65 C78 C77 -1.1(14) . . . . ?
C65 C66 C67 C68 -173.2(9) . . . . ?
C65 C66 C71 C70 174.4(10) . . . . ?
C65 C66 C71 C72 -5.5(13) . . . . ?
C66 C65 C78 C73 -2.6(14) . . . . ?
C66 C65 C78 C77 178.7(9) . . . . ?
C66 C67 C68 C69 -2.4(16) . . . . ?
C66 C71 C72 C73 3.4(15) . . . . ?
C67 C66 C71 C70 -2.0(14) . . . . ?
C67 C66 C71 C72 178.1(9) . . . . ?
C67 C68 C69 C70 0.8(16) . . . . ?
C68 C69 C70 C71 0.1(18) . . . . ?
C69 C70 C71 C66 0.5(17) . . . . ?
C69 C70 C71 C72 -179.5(11) . . . . ?
C70 C71 C72 C73 -176.6(10) . . . . ?
C71 C66 C67 C68 3.0(15) . . . . ?
C71 C72 C73 C74 -178.5(10) . . . . ?
C71 C72 C73 C78 -0.6(15) . . . . ?
C72 C73 C74 C75 177.4(11) . . . . ?
C72 C73 C78 C65 0.2(14) . . . . ?
C72 C73 C78 C77 178.9(9) . . . . ?
C73 C74 C75 C76 5(2) . . . . ?
C74 C73 C78 C65 178.2(10) . . . . ?
C74 C73 C78 C77 -3.1(14) . . . . ?
C74 C75 C76 C77 -5(2) . . . . ?
C75 C76 C77 C78 1.1(19) . . . . ?
C76 C77 C78 C65 -178.5(11) . . . . ?
C76 C77 C78 C73 2.8(17) . . . . ?
C78 C65 C66 C67 -178.5(9) . . . . ?
C78 C65 C66 C71 5.3(14) . . . . ?
C78 C73 C74 C75 -0.5(18) . . . . ?
C79 N4 C81 C82 51.1(17) . . . . ?
C79 N4 C83 C84 176.0(12) . . . . ?
C79 N4 C85 C86 -48.6(18) . . . . ?
C81 N4 C79 C80 63.2(16) . . . . ?
C81 N4 C83 C84 -61.4(15) . . . . ?
C81 N4 C85 C86 -176.8(13) . . . . ?
C83 N4 C79 C80 -178.7(10) . . . . ?
C83 N4 C81 C82 -65.4(14) . . . . ?
C83 N4 C85 C86 69.6(15) . . . . ?
C85 N4 C79 C80 -59.6(16) . . . . ?
C85 N4 C81 C82 -178.1(11) . . . . ?
C85 N4 C83 C84 49.1(15) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH '
_chemical_properties_physical    ', Hygroscopic'
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_an6b2sq
_database_code_depnum_ccdc_archive 'CCDC 1481775'
_audit_update_record             
;
2016-07-20 deposited with the CCDC.
2016-07-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_an6b2sq             
;
PROBLEM: Short Inter D...A Contact  O6     ..  N2      ..       2.85 Ang.
RESPONSE: This is satisfactory
;
# Added during the CSD deposition process: Wednesday 20 July 2016 11:25 AM
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'complex 5 '
_chemical_name_common            '[Na2Cr3]n'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H39 Cr3 N6 Na3 O19'
_chemical_formula_weight         1084.70
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R-3
_space_group_name_Hall           '-R 3'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
_cell_length_a                   15.5335(5)
_cell_length_b                   15.5335(5)
_cell_length_c                   36.608(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7649.8(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(3)
_cell_measurement_reflns_used    7176
_cell_measurement_theta_min      4.0340
_cell_measurement_theta_max      25.35
_exptl_crystal_description       Parallelepiped
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3324
_exptl_absorpt_coefficient_mu    0.726
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95249
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector_area_resol_mean 16.1048
_diffrn_reflns_number            21194
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         25.35
_diffrn_orient_matrix_UB_11      0.0140143000
_diffrn_orient_matrix_UB_12      0.0375207000
_diffrn_orient_matrix_UB_21      0.0049458000
_diffrn_orient_matrix_UB_22      -0.0311226000
_diffrn_orient_matrix_UB_23      0.0129864000
_diffrn_orient_matrix_UB_31      0.0505573000
_diffrn_orient_matrix_UB_32      0.0201230000
_diffrn_orient_matrix_UB_33      -0.0049980000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -22.00   13.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2966  -99.0000 -180.0000 35
  
#__ type_ start__ end____ width___ exp.time_
  2 omega  -15.00   26.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2966  -99.0000  -90.0000 41
  
#__ type_ start__ end____ width___ exp.time_
  3 omega  -76.00    5.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2966  -57.0000    0.0000 81
  
#__ type_ start__ end____ width___ exp.time_
  4 omega   44.00   92.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7497  178.0000 -150.0000 48
  
#__ type_ start__ end____ width___ exp.time_
  5 omega   -5.00   86.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7497   37.0000  -30.0000 91
  
#__ type_ start__ end____ width___ exp.time_
  6 omega  -52.00   47.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7497  -37.0000  150.0000 99
  
;
_diffrn_measurement_method       'ω scans'
_diffrn_ambient_temperature      150(3)
_reflns_number_total             3118
_reflns_number_gt                2757
_reflns_threshold_expression     >2sigma(I)
_computing_structure_solution    SHELXS97
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick,1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger., SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0487P)²+53.3411P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3118
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1304
_refine_ls_wR_factor_gt          0.1281
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.80234(3) 0.40498(3) 0.032237(14) 0.01630(17) Uani 1 1 d . . .
Na1 Na 1.00397(10) 0.38344(10) 0.00216(4) 0.0288(3) Uani 1 1 d . . .
O1 O 0.6667 0.3333 0.02210(10) 0.0157(8) Uani 1 3 d S . .
O2 O 0.94434(16) 0.48487(17) 0.04205(6) 0.0226(5) Uani 1 1 d . . .
O3 O 0.69170(16) 0.48438(17) 0.06833(6) 0.0223(5) Uani 1 1 d . . .
O4 O 0.82952(16) 0.33009(16) -0.00704(6) 0.0208(5) Uani 1 1 d . . .
O5 O 0.68850(16) 0.18152(16) -0.00583(6) 0.0209(5) Uani 1 1 d . . .
O6 O 0.9283(2) 0.2573(2) 0.04710(9) 0.0462(8) Uani 1 1 d . . .
O7 O 1.0525(3) 0.2791(3) -0.02789(13) 0.0778(13) Uani 1 1 d . . .
N1 N 0.77920(19) 0.48196(19) 0.07117(8) 0.0194(6) Uani 1 1 d . . .
N2 N 0.2036(5) 0.1873(4) -0.10432(16) 0.0900(18) Uani 1 1 d . . .
C1 C 0.9804(3) 0.5138(2) 0.07572(10) 0.0268(8) Uani 1 1 d . . .
C2 C 1.0764(3) 0.5317(3) 0.08248(11) 0.0312(8) Uani 1 1 d . . .
H2 H 1.1126 0.5238 0.0631 0.037 Uiso 1 1 calc R . .
C3 C 1.1203(3) 0.5605(3) 0.11630(12) 0.0413(10) Uani 1 1 d . . .
H3 H 1.1852 0.5705 0.1202 0.050 Uiso 1 1 calc R . .
C4 C 1.0703(4) 0.5748(4) 0.14455(13) 0.0531(12) Uani 1 1 d . . .
H4 H 1.0999 0.5937 0.1681 0.064 Uiso 1 1 calc R . .
C5 C 0.9769(3) 0.5616(4) 0.13842(12) 0.0450(11) Uani 1 1 d . . .
H5 H 0.9435 0.5733 0.1579 0.054 Uiso 1 1 calc R . .
C6 C 0.9292(3) 0.5313(3) 0.10424(10) 0.0288(8) Uani 1 1 d . . .
C7 C 0.8318(3) 0.5243(3) 0.09998(10) 0.0279(8) Uani 1 1 d . . .
C8 C 0.7937(3) 0.5679(4) 0.12819(11) 0.0426(10) Uani 1 1 d . . .
H8A H 0.8347 0.6405 0.1279 0.064 Uiso 1 1 calc R . .
H8B H 0.7970 0.5429 0.1524 0.064 Uiso 1 1 calc R . .
H8C H 0.7246 0.5484 0.1226 0.064 Uiso 1 1 calc R . .
C9 C 0.8098(3) 0.2091(3) -0.05042(12) 0.0431(11) Uani 1 1 d . . .
H9A H 0.8586 0.1913 -0.0418 0.065 Uiso 1 1 calc R . .
H9B H 0.8411 0.2628 -0.0684 0.065 Uiso 1 1 calc R . .
H9C H 0.7537 0.1510 -0.0618 0.065 Uiso 1 1 calc R . .
C10 C 0.7731(2) 0.2432(2) -0.01869(10) 0.0234(7) Uani 1 1 d . . .
C11 C 0.2038(8) 0.0279(6) -0.1177(2) 0.122(3) Uani 1 1 d . . .
H11A H 0.1428 -0.0165 -0.1311 0.182 Uiso 1 1 calc R . .
H11B H 0.2068 -0.0050 -0.0953 0.182 Uiso 1 1 calc R . .
H11C H 0.2616 0.0439 -0.1330 0.182 Uiso 1 1 calc R . .
C12 C 0.2039(7) 0.1139(7) -0.1088(3) 0.120(3) Uani 1 1 d . . .
_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O1 1.8634(9) . ?
Cr1 O2 1.949(2) . ?
Cr1 O3 1.949(2) 3_665 ?
Cr1 N1 2.005(3) . ?
Cr1 O4 2.022(2) . ?
Cr1 O5 2.029(2) 2_655 ?
Cr1 Na1 3.3987(14) 10_765 ?
Cr1 Na1 3.4902(14) . ?
Na1 O6 2.372(3) . ?
Na1 O7 2.373(4) . ?
Na1 O2 2.410(3) 10_765 ?
Na1 O5 2.414(2) 11_665 ?
Na1 O4 2.428(2) . ?
Na1 O2 2.633(3) . ?
Na1 Cr1 3.3987(14) 10_765 ?
Na1 Na1 3.688(3) 10_765 ?
O1 Cr1 1.8634(9) 3_665 ?
O1 Cr1 1.8635(9) 2_655 ?
O2 C1 1.335(4) . ?
O2 Na1 2.410(3) 10_765 ?
O3 N1 1.382(3) . ?
O3 Cr1 1.949(2) 2_655 ?
O4 C10 1.260(4) . ?
O5 C10 1.268(4) . ?
O5 Cr1 2.029(2) 3_665 ?
O5 Na1 2.414(2) 12_545 ?
N1 C7 1.295(5) . ?
N2 C12 1.153(9) . ?
C1 C2 1.396(5) . ?
C1 C6 1.418(5) . ?
C2 C3 1.376(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.470(5) . ?
C7 C8 1.508(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.502(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.373(11) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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 O2 177.60(9) . . ?
O1 Cr1 O3 92.66(10) . 3_665 ?
O2 Cr1 O3 89.56(9) . 3_665 ?
O1 Cr1 N1 90.64(11) . . ?
O2 Cr1 N1 88.42(10) . . ?
O3 Cr1 N1 90.57(10) 3_665 . ?
O1 Cr1 O4 90.80(10) . . ?
O2 Cr1 O4 90.12(9) . . ?
O3 Cr1 O4 89.81(10) 3_665 . ?
N1 Cr1 O4 178.49(10) . . ?
O1 Cr1 O5 89.48(10) . 2_655 ?
O2 Cr1 O5 88.33(9) . 2_655 ?
O3 Cr1 O5 177.53(9) 3_665 2_655 ?
N1 Cr1 O5 90.65(10) . 2_655 ?
O4 Cr1 O5 88.92(9) . 2_655 ?
O1 Cr1 Na1 133.93(9) . 10_765 ?
O2 Cr1 Na1 43.91(7) . 10_765 ?
O3 Cr1 Na1 133.33(7) 3_665 10_765 ?
N1 Cr1 Na1 91.30(8) . 10_765 ?
O4 Cr1 Na1 87.38(7) . 10_765 ?
O5 Cr1 Na1 44.48(7) 2_655 10_765 ?
O1 Cr1 Na1 132.93(8) . . ?
O2 Cr1 Na1 48.31(7) . . ?
O3 Cr1 Na1 82.37(7) 3_665 . ?
N1 Cr1 Na1 135.93(8) . . ?
O4 Cr1 Na1 42.70(7) . . ?
O5 Cr1 Na1 95.26(7) 2_655 . ?
Na1 Cr1 Na1 64.71(4) 10_765 . ?
O6 Na1 O7 87.30(14) . . ?
O6 Na1 O2 169.87(11) . 10_765 ?
O7 Na1 O2 100.59(14) . 10_765 ?
O6 Na1 O5 117.62(11) . 11_665 ?
O7 Na1 O5 82.30(11) . 11_665 ?
O2 Na1 O5 70.16(8) 10_765 11_665 ?
O6 Na1 O4 78.85(10) . . ?
O7 Na1 O4 112.60(12) . . ?
O2 Na1 O4 92.17(9) 10_765 . ?
O5 Na1 O4 159.21(10) 11_665 . ?
O6 Na1 O2 86.10(10) . . ?
O7 Na1 O2 173.27(14) . . ?
O2 Na1 O2 86.11(9) 10_765 . ?
O5 Na1 O2 99.61(9) 11_665 . ?
O4 Na1 O2 67.34(8) . . ?
O6 Na1 Cr1 152.80(10) . 10_765 ?
O7 Na1 Cr1 93.37(11) . 10_765 ?
O2 Na1 Cr1 34.12(6) 10_765 10_765 ?
O5 Na1 Cr1 36.09(6) 11_665 10_765 ?
O4 Na1 Cr1 125.16(7) . 10_765 ?
O2 Na1 Cr1 91.90(6) . 10_765 ?
O6 Na1 Cr1 76.25(8) . . ?
O7 Na1 Cr1 144.97(10) . . ?
O2 Na1 Cr1 93.71(7) 10_765 . ?
O5 Na1 Cr1 132.73(7) 11_665 . ?
O4 Na1 Cr1 34.39(6) . . ?
O2 Na1 Cr1 33.55(5) . . ?
Cr1 Na1 Cr1 115.29(4) 10_765 . ?
O6 Na1 Na1 126.49(10) . 10_765 ?
O7 Na1 Na1 146.02(14) . 10_765 ?
O2 Na1 Na1 45.43(6) 10_765 10_765 ?
O5 Na1 Na1 84.11(7) 11_665 10_765 ?
O4 Na1 Na1 75.51(7) . 10_765 ?
O2 Na1 Na1 40.69(6) . 10_765 ?
Cr1 Na1 Na1 58.85(4) 10_765 10_765 ?
Cr1 Na1 Na1 56.44(4) . 10_765 ?
Cr1 O1 Cr1 116.14(7) 3_665 . ?
Cr1 O1 Cr1 116.13(7) 3_665 2_655 ?
Cr1 O1 Cr1 116.14(7) . 2_655 ?
C1 O2 Cr1 122.3(2) . . ?
C1 O2 Na1 115.4(2) . 10_765 ?
Cr1 O2 Na1 101.97(10) . 10_765 ?
C1 O2 Na1 120.0(2) . . ?
Cr1 O2 Na1 98.13(9) . . ?
Na1 O2 Na1 93.89(9) 10_765 . ?
N1 O3 Cr1 117.34(18) . 2_655 ?
C10 O4 Cr1 128.6(2) . . ?
C10 O4 Na1 118.2(2) . . ?
Cr1 O4 Na1 102.90(10) . . ?
C10 O5 Cr1 131.2(2) . 3_665 ?
C10 O5 Na1 125.5(2) . 12_545 ?
Cr1 O5 Na1 99.43(9) 3_665 12_545 ?
C7 N1 O3 115.3(3) . . ?
C7 N1 Cr1 128.8(2) . . ?
O3 N1 Cr1 115.77(19) . . ?
O2 C1 C2 117.2(3) . . ?
O2 C1 C6 124.3(3) . . ?
C2 C1 C6 118.4(3) . . ?
C3 C2 C1 122.1(4) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 122.2(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 117.8(3) . . ?
C5 C6 C7 117.9(4) . . ?
C1 C6 C7 124.2(3) . . ?
N1 C7 C6 119.3(3) . . ?
N1 C7 C8 119.7(3) . . ?
C6 C7 C8 121.0(3) . . ?
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 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 O5 125.9(3) . . ?
O4 C10 C9 117.1(3) . . ?
O5 C10 C9 116.9(3) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C11 174.6(11) . . ?
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.081

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 152 19 ' '
2 0.000 0.000 0.177 29 4 ' '
3 0.000 0.000 0.402 18 1 ' '
4 0.000 0.000 0.500 10 1 ' '
5 0.000 0.000 0.598 18 1 ' '
6 0.000 0.000 0.822 29 4 ' '
7 0.333 0.667 0.667 153 19 ' '
8 0.333 0.667 0.844 30 4 ' '
9 0.333 0.667 0.069 18 1 ' '
10 0.333 0.667 0.489 30 4 ' '
11 0.333 0.667 0.265 18 1 ' '
12 0.333 0.667 0.167 11 1 ' '
13 0.667 0.333 0.333 152 19 ' '
14 0.666 0.333 0.511 31 4 ' '
15 0.667 0.333 0.156 29 4 ' '
16 0.666 0.333 0.735 18 1 ' '
17 0.667 0.333 0.931 18 1 ' '
18 0.666 0.333 0.833 11 1 ' '
_platon_squeeze_details          ?
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN '
_chemical_properties_physical    ', Hygroscopic'
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_eh346a1
_database_code_depnum_ccdc_archive 'CCDC 1481776'
_audit_update_record             
;
2016-07-21 deposited with the CCDC.
2016-07-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_eh346a1             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O15 Check
RESPONSE: Hydronium protons not modelled (due to software limitations)
;
_vrf_PLAT341_eh346a1             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01569 Ang.
RESPONSE: This is satisfactory 
;
_vrf_PLAT430_eh346a1             
;
PROBLEM: Short Inter D...A Contact  O3     ..  O15     ..       2.72 Ang.
RESPONSE: This is satisfactory 
;
# Added during the CSD deposition process: Thursday 21 July 2016 10:37 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        'complex 2'
_chemical_name_common            '[Na3Cr6]-(2)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H66 Cr6 N8 Na2 O28 2(H3 O1) 4(C2 H3 N)'
_chemical_formula_sum            'C96 H88 Cr6 N12 Na2 O30'
_chemical_formula_weight         2237.68

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   17.8061(18)
_cell_length_b                   12.4863(14)
_cell_length_c                   22.4726(18)
_cell_angle_alpha                90
_cell_angle_beta                 91.553(9)
_cell_angle_gamma                90
_cell_volume                     4994.5(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    193.0(9)
_cell_measurement_reflns_used    1898
_cell_measurement_theta_min      3.2980
_cell_measurement_theta_max      20.5510

_exptl_crystal_description       Parallelepiped
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_absorpt_coefficient_mu    0.724
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96360
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
crysalispro, agilent technologies,
version 1.171.36.24 (release 03-12-2012 crysalis171 .net)
(compiled dec  3 2012,18:21:49)
empirical absorption correction using spherical harmonics,
 implemented in scale3 abspack scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      193.0(9)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1048
_diffrn_reflns_number            31838
_diffrn_reflns_av_unetI/netI     0.2095
_diffrn_reflns_av_R_equivalents  0.1742
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.811
_diffrn_reflns_theta_max         25.350
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9115
_reflns_number_gt                4123
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
'Thu Jun 20 11:54:14 2013'
;
_computing_cell_refinement       
;
'Thu Jun 20 11:54:14 2013'
;
_computing_data_reduction        
;
'Thu Jun 20 11:54:14 2013'
;
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEX (P. McArdle, 1995)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.1201P)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_number_reflns         9115
_refine_ls_number_parameters     646
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2046
_refine_ls_R_factor_gt           0.0967
_refine_ls_wR_factor_ref         0.3020
_refine_ls_wR_factor_gt          0.2249
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.51179(8) 0.90015(12) 0.11971(6) 0.0296(4) Uani 1 1 d . . . . .
Cr2 Cr 0.57366(8) 0.95348(13) 0.25014(6) 0.0308(4) Uani 1 1 d . . . . .
Cr3 Cr 0.59543(8) 0.71988(13) 0.19659(6) 0.0350(4) Uani 1 1 d . . . . .
Na1 Na 0.5170(2) 0.8776(3) -0.03046(15) 0.0383(10) Uani 1 1 d . . . . .
O1 O 0.5778(3) 0.8673(5) 0.1825(3) 0.0330(16) Uani 1 1 d . . . . .
O2 O 0.4442(3) 0.9766(5) 0.1707(2) 0.0291(15) Uani 1 1 d . . . . .
O3 O 0.5672(3) 1.0480(5) 0.3182(3) 0.0362(16) Uani 1 1 d . . . . .
O4 O 0.5484(3) 0.8346(5) 0.3013(2) 0.0331(15) Uani 1 1 d . . . . .
O5 O 0.6157(4) 0.5705(6) 0.2136(3) 0.0453(19) Uani 1 1 d . . . . .
O6 O 0.5021(3) 0.6784(5) 0.1558(3) 0.0371(16) Uani 1 1 d . . . . .
O7 O 0.4436(3) 0.9307(5) 0.0515(2) 0.0291(15) Uani 1 1 d . . . . .
O8 O 0.5819(3) 0.8293(5) 0.0617(2) 0.0340(16) Uani 1 1 d . . . . .
O9 O 0.6499(3) 0.7131(6) 0.1188(3) 0.0437(18) Uani 1 1 d . . . . .
O10 O 0.6959(4) 0.7561(6) 0.2375(3) 0.0451(18) Uani 1 1 d . . . . .
O11 O 0.6842(4) 0.9294(6) 0.2686(3) 0.0453(19) Uani 1 1 d . . . . .
O12 O 0.6043(3) 1.0815(5) 0.1996(3) 0.0344(16) Uani 1 1 d . . . . .
O13 O 0.5662(3) 1.0410(5) 0.1057(3) 0.0300(15) Uani 1 1 d . . . . .
O14 O 0.5967(5) 0.8369(7) -0.1078(3) 0.071(3) Uani 1 1 d . . . . .
O15 O 0.7921(6) 0.6306(8) 0.1674(4) 0.105(4) Uani 1 1 d . . . . .
N1 N 0.4657(4) 0.9877(6) 0.2301(3) 0.0308(18) Uani 1 1 d . . . . .
N2 N 0.5480(4) 0.7315(7) 0.2772(3) 0.0332(19) Uani 1 1 d . . . . .
N3 N 0.4594(4) 0.7582(6) 0.1300(3) 0.0293(18) Uani 1 1 d . . . . .
N4 N 0.4653(7) 0.6974(9) -0.0425(5) 0.078(3) Uani 1 1 d . . . . .
N5 N 0.8200(12) 0.8537(16) 0.1144(8) 0.131(7) Uani 1 1 d . . . . .
N6 N 0.7596(11) 0.4696(17) 0.0748(8) 0.169(7) Uiso 1 1 d . . . . .
C1 C 0.2949(6) 0.9806(8) 0.2081(4) 0.041(3) Uani 1 1 d . . . . .
H1 H 0.3126 0.9095 0.2028 0.049 Uiso 1 1 calc R U . . .
C2 C 0.2265(6) 1.0105(10) 0.1853(5) 0.052(3) Uani 1 1 d . . . . .
H2 H 0.1956 0.9587 0.1657 0.062 Uiso 1 1 calc R U . . .
C3 C 0.2014(6) 1.1134(11) 0.1901(5) 0.055(3) Uani 1 1 d . . . . .
H3 H 0.1545 1.1332 0.1722 0.066 Uiso 1 1 calc R U . . .
C4 C 0.2423(6) 1.1866(10) 0.2200(5) 0.053(3) Uani 1 1 d . . . . .
H4 H 0.2237 1.2574 0.2240 0.064 Uiso 1 1 calc R U . . .
C5 C 0.3124(5) 1.1596(8) 0.2453(4) 0.036(2) Uani 1 1 d . . . . .
H5 H 0.3416 1.2116 0.2663 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3388(5) 1.0554(8) 0.2392(4) 0.033(2) Uani 1 1 d . . . . .
C7 C 0.4154(5) 1.0260(8) 0.2647(4) 0.033(2) Uani 1 1 d . . . . .
C8 C 0.4333(5) 1.0451(7) 0.3290(4) 0.031(2) Uani 1 1 d . . . . .
C9 C 0.3723(5) 1.0545(8) 0.3671(4) 0.041(3) Uani 1 1 d . . . . .
H9 H 0.3223 1.0473 0.3519 0.049 Uiso 1 1 calc R U . . .
C10 C 0.3855(6) 1.0744(8) 0.4266(4) 0.044(3) Uani 1 1 d . . . . .
H10 H 0.3447 1.0795 0.4528 0.053 Uiso 1 1 calc R U . . .
C11 C 0.4582(6) 1.0869(8) 0.4483(4) 0.045(3) Uani 1 1 d . . . . .
H11 H 0.4669 1.1030 0.4892 0.053 Uiso 1 1 calc R U . . .
C12 C 0.5169(6) 1.0765(9) 0.4122(4) 0.044(3) Uani 1 1 d . . . . .
H12 H 0.5665 1.0832 0.4284 0.052 Uiso 1 1 calc R U . . .
C13 C 0.5061(5) 1.0560(7) 0.3510(4) 0.033(2) Uani 1 1 d . . . . .
C14 C 0.4420(6) 0.7591(9) 0.3795(5) 0.051(3) Uani 1 1 d . . . . .
H14 H 0.4259 0.8004 0.3460 0.061 Uiso 1 1 calc R U . . .
C15 C 0.4105(8) 0.7782(11) 0.4333(7) 0.079(5) Uani 1 1 d . . . . .
H15 H 0.3721 0.8304 0.4370 0.095 Uiso 1 1 calc R U . . .
C16 C 0.4362(9) 0.7193(12) 0.4826(7) 0.093(6) Uani 1 1 d . . . . .
H16 H 0.4158 0.7324 0.5205 0.111 Uiso 1 1 calc R U . . .
C17 C 0.4911(9) 0.6422(12) 0.4765(5) 0.077(5) Uani 1 1 d . . . . .
H17 H 0.5082 0.6025 0.5103 0.093 Uiso 1 1 calc R U . . .
C18 C 0.5213(7) 0.6225(10) 0.4212(5) 0.057(3) Uani 1 1 d . . . . .
H18 H 0.5587 0.5690 0.4167 0.068 Uiso 1 1 calc R U . . .
C19 C 0.4954(6) 0.6831(9) 0.3723(4) 0.043(3) Uani 1 1 d . . . . .
C20 C 0.5228(5) 0.6565(8) 0.3113(4) 0.037(2) Uani 1 1 d . . . . .
C21 C 0.5235(6) 0.5439(9) 0.2904(4) 0.044(3) Uani 1 1 d . . . . .
C22 C 0.4785(6) 0.4664(9) 0.3189(4) 0.047(3) Uani 1 1 d . . . . .
H22 H 0.4463 0.4898 0.3494 0.057 Uiso 1 1 calc R U . . .
C23 C 0.4790(7) 0.3598(9) 0.3047(5) 0.060(3) Uani 1 1 d . . . . .
H23 H 0.4497 0.3102 0.3261 0.072 Uiso 1 1 calc R U . . .
C24 C 0.5235(7) 0.3256(10) 0.2581(5) 0.065(3) Uani 1 1 d . . . . .
H24 H 0.5232 0.2522 0.2470 0.077 Uiso 1 1 calc R U . . .
C25 C 0.5673(7) 0.3965(9) 0.2284(5) 0.055(3) Uani 1 1 d . . . . .
H25 H 0.5973 0.3709 0.1971 0.066 Uiso 1 1 calc R U . . .
C26 C 0.5695(6) 0.5041(9) 0.2423(5) 0.046(3) Uani 1 1 d . . . . .
C27 C 0.3712(5) 0.5609(9) 0.1672(4) 0.042(3) Uani 1 1 d . . . . .
H27 H 0.3905 0.5949 0.2022 0.051 Uiso 1 1 calc R U . . .
C28 C 0.3471(6) 0.4563(10) 0.1702(6) 0.060(3) Uani 1 1 d . . . . .
H28 H 0.3520 0.4183 0.2067 0.071 Uiso 1 1 calc R U . . .
C29 C 0.3155(7) 0.4058(11) 0.1203(6) 0.067(4) Uani 1 1 d . . . . .
H29 H 0.2965 0.3349 0.1227 0.081 Uiso 1 1 calc R U . . .
C30 C 0.3126(6) 0.4616(9) 0.0673(6) 0.058(3) Uani 1 1 d . . . . .
H30 H 0.2936 0.4274 0.0323 0.070 Uiso 1 1 calc R U . . .
C31 C 0.3373(5) 0.5687(9) 0.0644(5) 0.043(3) Uani 1 1 d . . . . .
H31 H 0.3330 0.6078 0.0282 0.052 Uiso 1 1 calc R U . . .
C32 C 0.3681(5) 0.6162(8) 0.1155(4) 0.036(2) Uani 1 1 d . . . . .
C33 C 0.3947(5) 0.7304(8) 0.1102(4) 0.032(2) Uani 1 1 d . . . . .
C34 C 0.3444(5) 0.8116(8) 0.0807(4) 0.035(2) Uani 1 1 d . . . . .
C35 C 0.2663(5) 0.7919(8) 0.0796(4) 0.042(3) Uani 1 1 d . . . . .
H35 H 0.2481 0.7305 0.0996 0.051 Uiso 1 1 calc R U . . .
C36 C 0.2160(6) 0.8577(9) 0.0510(4) 0.044(3) Uani 1 1 d . . . . .
H36 H 0.1637 0.8427 0.0511 0.052 Uiso 1 1 calc R U . . .
C37 C 0.2431(5) 0.9468(9) 0.0219(4) 0.046(3) Uani 1 1 d . . . . .
H37 H 0.2087 0.9935 0.0018 0.055 Uiso 1 1 calc R U . . .
C38 C 0.3179(6) 0.9691(9) 0.0215(5) 0.047(3) Uani 1 1 d . . . . .
H38 H 0.3348 1.0302 0.0005 0.056 Uiso 1 1 calc R U . . .
C39 C 0.3706(5) 0.9032(8) 0.0514(4) 0.034(2) Uani 1 1 d . . . . .
C40 C 0.5979(5) 1.0995(8) 0.1457(5) 0.039(2) Uani 1 1 d . . . . .
H40 H 0.6190 1.1648 0.1324 0.047 Uiso 1 1 calc R U . . .
C41 C 0.7191(6) 0.8446(11) 0.2582(4) 0.048(3) Uani 1 1 d . . . . .
H41 H 0.7715 0.8474 0.2672 0.058 Uiso 1 1 calc R U . . .
C42 C 0.6347(5) 0.7642(8) 0.0715(5) 0.040(3) Uani 1 1 d . . . . .
H42 H 0.6671 0.7521 0.0393 0.048 Uiso 1 1 calc R U . . .
C43 C 0.4589(7) 0.6109(11) -0.0563(5) 0.062(3) Uani 1 1 d . . . . .
C44 C 0.4474(7) 0.5016(9) -0.0740(5) 0.062(3) Uani 1 1 d . . . . .
H44A H 0.4344 0.4588 -0.0392 0.093 Uiso 1 1 calc R U . . .
H44B H 0.4935 0.4735 -0.0910 0.093 Uiso 1 1 calc R U . . .
H44C H 0.4063 0.4979 -0.1039 0.093 Uiso 1 1 calc R U . . .
C45 C 0.7828(9) 1.0423(18) 0.1508(8) 0.122(7) Uani 1 1 d . . . . .
H45A H 0.8280 1.0852 0.1588 0.183 Uiso 1 1 calc R U . . .
H45B H 0.7534 1.0378 0.1869 0.183 Uiso 1 1 calc R U . . .
H45C H 0.7525 1.0760 0.1189 0.183 Uiso 1 1 calc R U . . .
C46 C 0.8045(12) 0.935(2) 0.1324(7) 0.112(9) Uani 1 1 d . . . . .
C47 C 0.7948(11) 0.3889(17) 0.0831(8) 0.116(6) Uiso 1 1 d . . . . .
C48 C 0.8480(7) 0.3186(10) 0.0833(5) 0.070(4) Uiso 1 1 d . . . . .
H48A H 0.8901 0.3438 0.1086 0.104 Uiso 1 1 calc R U . . .
H48B H 0.8649 0.3080 0.0426 0.104 Uiso 1 1 calc R U . . .
H48C H 0.8292 0.2506 0.0989 0.104 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 O1 1.858(6) . ?
Cr1 O2 1.937(6) . ?
Cr1 O7 1.966(6) . ?
Cr1 N3 2.019(8) . ?
Cr1 O8 2.032(6) . ?
Cr1 O13 2.036(6) . ?
Cr1 Na1 3.390(4) . ?
Cr1 Na1 3.454(4) 3_675 ?
Cr2 O1 1.865(6) . ?
Cr2 O4 1.938(6) . ?
Cr2 O3 1.939(6) . ?
Cr2 N1 2.008(7) . ?
Cr2 O11 2.022(7) . ?
Cr2 O12 2.043(6) . ?
Cr3 O1 1.893(6) . ?
Cr3 O5 1.936(7) . ?
Cr3 O6 1.947(6) . ?
Cr3 O9 2.024(6) . ?
Cr3 N2 2.025(7) . ?
Cr3 O10 2.040(7) . ?
Na1 O14 2.328(7) . ?
Na1 O7 2.381(6) . ?
Na1 O8 2.421(7) . ?
Na1 O13 2.440(7) 3_675 ?
Na1 N4 2.443(12) . ?
Na1 O7 2.542(7) 3_675 ?
Na1 Na1 3.410(7) 3_675 ?
Na1 Cr1 3.454(4) 3_675 ?
O2 N1 1.385(9) . ?
O3 C13 1.332(10) . ?
O4 N2 1.397(9) . ?
O5 C26 1.346(12) . ?
O6 N3 1.372(9) . ?
O7 C39 1.346(10) . ?
O7 Na1 2.542(7) 3_675 ?
O8 C42 1.257(10) . ?
O9 C42 1.263(11) . ?
O10 C41 1.264(13) . ?
O11 C41 1.253(13) . ?
O12 C40 1.234(11) . ?
O13 C40 1.277(11) . ?
O13 Na1 2.440(7) 3_675 ?
N1 C7 1.293(11) . ?
N2 C20 1.298(11) . ?
N3 C33 1.272(11) . ?
N4 C43 1.129(14) . ?
N5 C46 1.13(3) . ?
N6 C47 1.20(2) . ?
C1 C2 1.360(14) . ?
C1 C6 1.394(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.366(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.338(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.509(13) . ?
C7 C8 1.491(12) . ?
C8 C13 1.382(13) . ?
C8 C9 1.407(12) . ?
C9 C10 1.373(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.347(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.408(13) . ?
C12 H12 0.9500 . ?
C14 C19 1.356(14) . ?
C14 C15 1.367(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.40(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.402(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.505(13) . ?
C20 C21 1.483(14) . ?
C21 C22 1.420(14) . ?
C21 C26 1.461(14) . ?
C22 C23 1.368(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.367(16) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(15) . ?
C25 H25 0.9500 . ?
C27 C32 1.352(13) . ?
C27 C28 1.376(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.410(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.509(13) . ?
C33 C34 1.496(12) . ?
C34 C39 1.407(13) . ?
C34 C35 1.411(13) . ?
C35 C36 1.363(13) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.361(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.404(13) . ?
C38 H38 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.434(16) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.46(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C47 C48 1.29(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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 O2 92.8(2) . . ?
O1 Cr1 O7 177.9(3) . . ?
O2 Cr1 O7 89.2(2) . . ?
O1 Cr1 N3 90.2(3) . . ?
O2 Cr1 N3 93.9(3) . . ?
O7 Cr1 N3 89.0(3) . . ?
O1 Cr1 O8 90.2(3) . . ?
O2 Cr1 O8 175.7(3) . . ?
O7 Cr1 O8 87.8(2) . . ?
N3 Cr1 O8 89.1(3) . . ?
O1 Cr1 O13 90.8(3) . . ?
O2 Cr1 O13 88.4(2) . . ?
O7 Cr1 O13 89.9(2) . . ?
N3 Cr1 O13 177.4(3) . . ?
O8 Cr1 O13 88.5(2) . . ?
O1 Cr1 Na1 134.7(2) . . ?
O2 Cr1 Na1 131.65(19) . . ?
O7 Cr1 Na1 43.37(17) . . ?
N3 Cr1 Na1 93.8(2) . . ?
O8 Cr1 Na1 44.89(18) . . ?
O13 Cr1 Na1 83.82(18) . . ?
O1 Cr1 Na1 134.4(2) . 3_675 ?
O2 Cr1 Na1 82.12(19) . 3_675 ?
O7 Cr1 Na1 46.60(19) . 3_675 ?
N3 Cr1 Na1 135.2(2) . 3_675 ?
O8 Cr1 Na1 93.54(19) . 3_675 ?
O13 Cr1 Na1 43.98(18) . 3_675 ?
Na1 Cr1 Na1 59.76(11) . 3_675 ?
O1 Cr2 O4 93.3(3) . . ?
O1 Cr2 O3 177.4(3) . . ?
O4 Cr2 O3 88.7(3) . . ?
O1 Cr2 N1 90.0(3) . . ?
O4 Cr2 N1 93.4(3) . . ?
O3 Cr2 N1 88.3(3) . . ?
O1 Cr2 O11 91.2(3) . . ?
O4 Cr2 O11 90.3(3) . . ?
O3 Cr2 O11 90.4(3) . . ?
N1 Cr2 O11 176.1(3) . . ?
O1 Cr2 O12 88.9(3) . . ?
O4 Cr2 O12 177.0(3) . . ?
O3 Cr2 O12 89.1(3) . . ?
N1 Cr2 O12 88.7(3) . . ?
O11 Cr2 O12 87.6(3) . . ?
O1 Cr3 O5 177.9(3) . . ?
O1 Cr3 O6 92.6(3) . . ?
O5 Cr3 O6 89.3(3) . . ?
O1 Cr3 O9 88.7(3) . . ?
O5 Cr3 O9 92.2(3) . . ?
O6 Cr3 O9 90.3(3) . . ?
O1 Cr3 N2 90.5(3) . . ?
O5 Cr3 N2 88.4(3) . . ?
O6 Cr3 N2 93.9(3) . . ?
O9 Cr3 N2 175.8(3) . . ?
O1 Cr3 O10 89.9(3) . . ?
O5 Cr3 O10 88.2(3) . . ?
O6 Cr3 O10 176.9(3) . . ?
O9 Cr3 O10 87.9(3) . . ?
N2 Cr3 O10 87.9(3) . . ?
O14 Na1 O7 174.9(3) . . ?
O14 Na1 O8 107.3(3) . . ?
O7 Na1 O8 70.5(2) . . ?
O14 Na1 O13 86.8(3) . 3_675 ?
O7 Na1 O13 94.9(2) . 3_675 ?
O8 Na1 O13 164.5(3) . 3_675 ?
O14 Na1 N4 87.2(4) . . ?
O7 Na1 N4 97.4(3) . . ?
O8 Na1 N4 92.0(3) . . ?
O13 Na1 N4 95.0(3) 3_675 . ?
O14 Na1 O7 83.7(3) . 3_675 ?
O7 Na1 O7 92.4(2) . 3_675 ?
O8 Na1 O7 105.4(2) . 3_675 ?
O13 Na1 O7 69.2(2) 3_675 3_675 ?
N4 Na1 O7 162.1(3) . 3_675 ?
O14 Na1 Cr1 142.6(3) . . ?
O7 Na1 Cr1 34.55(15) . . ?
O8 Na1 Cr1 36.32(14) . . ?
O13 Na1 Cr1 128.54(19) 3_675 . ?
N4 Na1 Cr1 99.6(3) . . ?
O7 Na1 Cr1 97.01(16) 3_675 . ?
O14 Na1 Na1 127.9(3) . 3_675 ?
O7 Na1 Na1 48.15(17) . 3_675 ?
O8 Na1 Na1 88.0(2) . 3_675 ?
O13 Na1 Na1 78.1(2) 3_675 3_675 ?
N4 Na1 Na1 143.0(3) . 3_675 ?
O7 Na1 Na1 44.23(15) 3_675 3_675 ?
Cr1 Na1 Na1 61.05(10) . 3_675 ?
O14 Na1 Cr1 80.0(2) . 3_675 ?
O7 Na1 Cr1 98.61(18) . 3_675 ?
O8 Na1 Cr1 139.2(2) . 3_675 ?
O13 Na1 Cr1 35.41(15) 3_675 3_675 ?
N4 Na1 Cr1 128.7(3) . 3_675 ?
O7 Na1 Cr1 34.19(14) 3_675 3_675 ?
Cr1 Na1 Cr1 120.24(11) . 3_675 ?
Na1 Na1 Cr1 59.19(11) 3_675 3_675 ?
Cr1 O1 Cr2 117.0(3) . . ?
Cr1 O1 Cr3 116.1(3) . . ?
Cr2 O1 Cr3 115.8(3) . . ?
N1 O2 Cr1 117.3(5) . . ?
C13 O3 Cr2 123.2(6) . . ?
N2 O4 Cr2 118.3(5) . . ?
C26 O5 Cr3 125.1(6) . . ?
N3 O6 Cr3 117.5(5) . . ?
C39 O7 Cr1 121.9(5) . . ?
C39 O7 Na1 118.6(5) . . ?
Cr1 O7 Na1 102.1(3) . . ?
C39 O7 Na1 120.7(6) . 3_675 ?
Cr1 O7 Na1 99.2(2) . 3_675 ?
Na1 O7 Na1 87.6(2) . 3_675 ?
C42 O8 Cr1 129.7(6) . . ?
C42 O8 Na1 130.4(6) . . ?
Cr1 O8 Na1 98.8(3) . . ?
C42 O9 Cr3 127.5(6) . . ?
C41 O10 Cr3 129.3(7) . . ?
C41 O11 Cr2 125.0(7) . . ?
C40 O12 Cr2 132.0(7) . . ?
C40 O13 Cr1 126.0(6) . . ?
C40 O13 Na1 119.8(6) . 3_675 ?
Cr1 O13 Na1 100.6(3) . 3_675 ?
C7 N1 O2 115.9(7) . . ?
C7 N1 Cr2 128.2(7) . . ?
O2 N1 Cr2 115.6(5) . . ?
C20 N2 O4 115.7(7) . . ?
C20 N2 Cr3 129.5(7) . . ?
O4 N2 Cr3 114.6(5) . . ?
C33 N3 O6 115.8(8) . . ?
C33 N3 Cr1 128.0(6) . . ?
O6 N3 Cr1 115.7(5) . . ?
C43 N4 Na1 161.1(11) . . ?
C2 C1 C6 119.2(10) . . ?
C2 C1 H1 120.4 . . ?
C6 C1 H1 120.4 . . ?
C1 C2 C3 121.4(11) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 120.4(10) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.5(11) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.1(10) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C1 119.3(9) . . ?
C5 C6 C7 119.6(8) . . ?
C1 C6 C7 121.0(9) . . ?
N1 C7 C8 120.5(8) . . ?
N1 C7 C6 119.7(8) . . ?
C8 C7 C6 119.7(8) . . ?
C13 C8 C9 120.5(8) . . ?
C13 C8 C7 122.4(8) . . ?
C9 C8 C7 117.1(8) . . ?
C10 C9 C8 119.5(9) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.0(9) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.8(9) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 121.2(10) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
O3 C13 C8 124.6(8) . . ?
O3 C13 C12 117.5(8) . . ?
C8 C13 C12 118.0(9) . . ?
C19 C14 C15 122.2(13) . . ?
C19 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C16 118.5(14) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C17 C16 C15 120.4(13) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.3(13) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 118.5(13) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C14 C19 C18 120.1(10) . . ?
C14 C19 C20 120.5(9) . . ?
C18 C19 C20 119.2(10) . . ?
N2 C20 C21 119.4(9) . . ?
N2 C20 C19 120.3(9) . . ?
C21 C20 C19 120.2(9) . . ?
C22 C21 C26 115.9(10) . . ?
C22 C21 C20 119.6(9) . . ?
C26 C21 C20 124.5(10) . . ?
C23 C22 C21 123.4(11) . . ?
C23 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
C22 C23 C24 118.7(12) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C25 C24 C23 120.7(12) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 122.2(11) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
O5 C26 C25 120.3(10) . . ?
O5 C26 C21 120.5(10) . . ?
C25 C26 C21 119.1(11) . . ?
C32 C27 C28 121.4(11) . . ?
C32 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C27 C28 C29 120.6(12) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 118.1(13) . . ?
C30 C29 H29 120.9 . . ?
C28 C29 H29 120.9 . . ?
C29 C30 C31 121.0(12) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C31 C30 118.9(10) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C27 C32 C31 119.9(10) . . ?
C27 C32 C33 123.0(9) . . ?
C31 C32 C33 117.1(9) . . ?
N3 C33 C34 119.8(9) . . ?
N3 C33 C32 120.9(8) . . ?
C34 C33 C32 119.3(8) . . ?
C39 C34 C35 118.2(9) . . ?
C39 C34 C33 123.8(8) . . ?
C35 C34 C33 117.9(9) . . ?
C36 C35 C34 122.5(10) . . ?
C36 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
C35 C36 C37 118.3(9) . . ?
C35 C36 H36 120.8 . . ?
C37 C36 H36 120.8 . . ?
C38 C37 C36 121.4(9) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C37 C38 C39 121.2(10) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
O7 C39 C38 119.0(9) . . ?
O7 C39 C34 122.6(8) . . ?
C38 C39 C34 118.4(9) . . ?
O12 C40 O13 127.8(10) . . ?
O12 C40 H40 116.1 . . ?
O13 C40 H40 116.1 . . ?
O11 C41 O10 130.4(10) . . ?
O11 C41 H41 114.8 . . ?
O10 C41 H41 114.8 . . ?
O8 C42 O9 128.1(9) . . ?
O8 C42 H42 116.0 . . ?
O9 C42 H42 116.0 . . ?
N4 C43 C44 177.5(15) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N5 C46 C45 175(2) . . ?
N6 C47 C48 162(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

_refine_diff_density_max         1.131
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.149

_shelxl_version_number           2014-1


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
_chemical_properties_physical    ', Hygroscopic'
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_EH458A7_rev1
_database_code_depnum_ccdc_archive 'CCDC 1481777'
_audit_update_record             
;
2016-07-20 deposited with the CCDC.
2016-07-22 downloaded from the CCDC.
;
_audit_creation_date             2016-07-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            '[Na4Cr6]-3'
_chemical_name_systematic        'complex 3 '
_chemical_formula_moiety         'C132 H198 Cr6 N12 Na4 O26'
_chemical_formula_sum            'C132 H198 Cr6 N12 Na4 O26'
_chemical_formula_weight         2772.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   26.9779(12)
_cell_length_b                   26.9779(12)
_cell_length_c                   71.622(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     45143(5)
_cell_formula_units_Z            12
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3559
_cell_measurement_theta_min      3.4400
_cell_measurement_theta_max      18.6060
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_description       Parallelepiped
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             17640
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2348
_diffrn_reflns_av_unetI/netI     0.1838
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       85
_diffrn_reflns_limit_l_min       -85
_diffrn_reflns_number            59449
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         2.972
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector_area_resol_mean 16.1048
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_orient_matrix_UB_11      0.0205040000
_diffrn_orient_matrix_UB_12      -0.0089916000
_diffrn_orient_matrix_UB_21      0.0164244000
_diffrn_orient_matrix_UB_22      0.0189476000
_diffrn_orient_matrix_UB_23      -0.0072792000
_diffrn_orient_matrix_UB_31      0.0152227000
_diffrn_orient_matrix_UB_32      0.0219582000
_diffrn_orient_matrix_UB_33      0.0066512000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -83.00   25.00   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.1403  -19.0000  120.0000 144
  
#__ type_ start__ end____ width___ exp.time_
  2 omega  -78.00  -51.00   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.1403 -178.0000  -90.0000 36
  
#__ type_ start__ end____ width___ exp.time_
  3 omega   -8.00   24.25   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5934   77.0000 -120.0000 43
  
#__ type_ start__ end____ width___ exp.time_
  4 omega   47.00   74.00   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5934   77.0000 -120.0000 36
  
#__ type_ start__ end____ width___ exp.time_
  5 omega   46.00   92.50   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5934  178.0000   60.0000 62
  
;
_diffrn_measurement_method       'ω scans'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4076
_reflns_number_total             8855
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         8855
_refine_ls_number_restraints     1286
_refine_ls_R_factor_all          0.1972
_refine_ls_R_factor_gt           0.0907
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0967P)²+38.8728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1937
_refine_ls_wR_factor_ref         0.2509
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5-C6
 1.54 with sigma of 0.01
 C5-C8
 1.54 with sigma of 0.01
 C5-C8A
 1.54 with sigma of 0.01
 C5-C6A
 1.54 with sigma of 0.01
 C5-C7A
 1.54 with sigma of 0.01
 C37-C40A
 1.54 with sigma of 0.01
 C37-C38
 1.54 with sigma of 0.01
 C37-C38A
 1.54 with sigma of 0.01
 C37-C39
 1.54 with sigma of 0.01
 C37-C39A
 1.54 with sigma of 0.01
 C37-C40
 1.54 with sigma of 0.01
 C5-C7
 1.54 with sigma of 0.01
 C39A-C38A
 2.5 with sigma of 0.02
 C38A-C40A
 2.5 with sigma of 0.02
 C39A-C40A
 2.5 with sigma of 0.02
 C39-C38
 2.5 with sigma of 0.02
 C38-C40
 2.5 with sigma of 0.02
 C40-C39
 2.5 with sigma of 0.02
 C8-C7
 2.5 with sigma of 0.02
 C7-C6
 2.5 with sigma of 0.02
 C6-C8
 2.5 with sigma of 0.02
 C6A-C8A
 2.5 with sigma of 0.02
 C8A-C7A
 2.5 with sigma of 0.02
 C7A-C6A
 2.5 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C6A) = Uanis(C6)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=1-FVAR(1)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(1)
 Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C39A)=Sof(H39D)=Sof(H39E)=
 Sof(H39F)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(2)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(2)
7.a Me refined with riding coordinates:
 C38A(H38D,H38E,H38F)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C9(H9), C16(H16), C18(H18), C24(H24)
7.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,H8AC), C6A(H6AA,
 H6AB,H6AC), C40A(H40D,H40E,H40F), C39A(H39D,H39E,H39F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.73561(4) 0.33468(4) 0.40164(2) 0.0275(3) Uani 1 1 d . U . . .
Cr2 Cr 0.70304(5) 0.41225(5) 0.48282(2) 0.0292(3) Uani 1 1 d . U . . .
Na1 Na 0.77870(11) 0.29739(11) 0.44208(4) 0.0369(7) Uani 1 1 d . U . . .
Na2 Na 0.6667 0.3333 0.44217(6) 0.0286(10) Uani 1 3 d S TU P . .
O1 O 0.53245(19) 0.19104(18) 0.40883(7) 0.0345(12) Uani 1 1 d . U . . .
O2 O 0.69969(18) 0.28224(18) 0.42351(6) 0.0300(11) Uani 1 1 d . U . . .
O3 O 0.71269(19) 0.26787(19) 0.38473(6) 0.0311(11) Uani 1 1 d . U . . .
O4 O 0.61742(18) 0.22683(18) 0.38098(6) 0.0286(11) Uani 1 1 d . U . . .
O5 O 0.6667 0.3333 0.39690(10) 0.0247(17) Uani 1 3 d S TU P . .
O6 O 0.74621(18) 0.34905(18) 0.46138(6) 0.0280(11) Uani 1 1 d . U . . .
O7 O 0.6667 0.3333 0.48782(11) 0.0290(18) Uani 1 3 d S TU P . .
O8 O 0.74507(18) 0.49324(18) 0.47535(6) 0.0319(11) Uani 1 1 d . U . . .
O9 O 0.75650(19) 0.42640(19) 0.50409(7) 0.0337(12) Uani 1 1 d . U . . .
O10 O 0.77079(19) 0.3512(2) 0.50036(7) 0.0357(12) Uani 1 1 d . U . . .
N1 N 0.6445(2) 0.2391(2) 0.41791(8) 0.0281(13) Uani 1 1 d . U . . .
N2 N 0.7689(3) 0.2025(3) 0.43457(10) 0.058(2) Uani 1 1 d . U . . .
N3 N 0.8803(3) 0.3588(3) 0.44978(10) 0.0536(19) Uani 1 1 d . U . . .
N4 N 0.7605(2) 0.4043(2) 0.46706(8) 0.0286(13) Uani 1 1 d . U . . .
C1 C 0.6316(3) 0.1875(3) 0.42099(9) 0.0250(15) Uani 1 1 d . U . . .
H1 H 0.6583 0.1812 0.4277 0.030 Uiso 1 1 calc R . . . .
C2 C 0.5788(3) 0.1378(3) 0.41490(10) 0.0345(17) Uani 1 1 d . U . . .
C3 C 0.5773(3) 0.0854(3) 0.41480(10) 0.0387(18) Uani 1 1 d . U . . .
H3 H 0.6086 0.0831 0.4200 0.046 Uiso 1 1 calc R . . . .
C4 C 0.5319(4) 0.0368(3) 0.40745(11) 0.0439(18) Uani 1 1 d . U . . .
C5 C 0.5319(4) -0.0198(3) 0.40610(11) 0.066(2) Uani 1 1 d D U . . .
C6 C 0.4727(7) -0.0666(8) 0.3983(3) 0.074(3) Uani 0.383(10) 1 d D U . A 1
H6A H 0.4426 -0.0738 0.4073 0.111 Uiso 0.383(10) 1 calc GR . . A 1
H6B H 0.4735 -0.1020 0.3960 0.111 Uiso 0.383(10) 1 calc GR . . A 1
H6C H 0.4648 -0.0532 0.3865 0.111 Uiso 0.383(10) 1 calc GR . . A 1
C7 C 0.5329(11) -0.0383(10) 0.42619(17) 0.071(6) Uani 0.383(10) 1 d D U . A 1
H7A H 0.5702 -0.0123 0.4318 0.106 Uiso 0.383(10) 1 calc GR . . A 1
H7B H 0.5265 -0.0774 0.4263 0.106 Uiso 0.383(10) 1 calc GR . . A 1
H7C H 0.5027 -0.0370 0.4334 0.106 Uiso 0.383(10) 1 calc GR . . A 1
C8 C 0.5792(9) -0.0148(10) 0.3939(3) 0.082(6) Uani 0.383(10) 1 d D U . A 1
H8A H 0.5808 0.0059 0.3825 0.123 Uiso 0.383(10) 1 calc GR . . A 1
H8B H 0.5721 -0.0531 0.3907 0.123 Uiso 0.383(10) 1 calc GR . . A 1
H8C H 0.6157 0.0062 0.4006 0.123 Uiso 0.383(10) 1 calc GR . . A 1
C9 C 0.4861(3) 0.0420(3) 0.40042(10) 0.0424(19) Uani 1 1 d . U . . .
H9 H 0.4539 0.0085 0.3957 0.051 Uiso 1 1 calc R . . . .
C10 C 0.4847(3) 0.0926(3) 0.39993(10) 0.0370(17) Uani 1 1 d . U . . .
C11 C 0.5316(3) 0.1416(3) 0.40781(10) 0.0288(15) Uani 1 1 d . U . . .
C12 C 0.4352(3) 0.0957(3) 0.39070(12) 0.0460(18) Uani 1 1 d . U . . .
C13 C 0.3870(4) 0.0364(3) 0.38432(13) 0.073(3) Uani 1 1 d . U . . .
H13A H 0.4021 0.0204 0.3751 0.109 Uiso 1 1 calc GR . . . .
H13B H 0.3560 0.0403 0.3786 0.109 Uiso 1 1 calc GR . . . .
H13C H 0.3721 0.0108 0.3951 0.109 Uiso 1 1 calc GR . . . .
C14 C 0.4068(3) 0.1181(4) 0.40452(13) 0.063(2) Uani 1 1 d . U . . .
H14A H 0.3946 0.0941 0.4157 0.094 Uiso 1 1 calc GR . . . .
H14B H 0.3734 0.1167 0.3986 0.094 Uiso 1 1 calc GR . . . .
H14C H 0.4343 0.1577 0.4080 0.094 Uiso 1 1 calc GR . . . .
C15 C 0.4571(3) 0.1342(3) 0.37381(11) 0.053(2) Uani 1 1 d . U . . .
H15A H 0.4884 0.1719 0.3775 0.080 Uiso 1 1 calc GR . . . .
H15B H 0.4260 0.1382 0.3684 0.080 Uiso 1 1 calc GR . . . .
H15C H 0.4712 0.1173 0.3646 0.080 Uiso 1 1 calc GR . . . .
C16 C 0.8136(3) 0.4436(3) 0.46434(9) 0.0272(16) Uani 1 1 d . U . . .
H16 H 0.8381 0.4338 0.4578 0.033 Uiso 1 1 calc R . . . .
C17 C 0.8365(3) 0.5018(3) 0.47101(10) 0.0305(16) Uani 1 1 d . U . . .
C18 C 0.8960(3) 0.5349(3) 0.47220(11) 0.0383(19) Uani 1 1 d . U . . .
H18 H 0.9188 0.5197 0.4677 0.046 Uiso 1 1 calc R . . . .
C19 C 0.9224(3) 0.5888(3) 0.47976(11) 0.0391(18) Uani 1 1 d . U . . .
C20 C 0.9881(3) 0.6240(3) 0.48291(13) 0.053(2) Uani 1 1 d . U . . .
C21 C 1.0111(4) 0.6875(4) 0.48243(16) 0.083(3) Uani 1 1 d . U . . .
H21A H 0.9984 0.6976 0.4709 0.125 Uiso 1 1 calc GR . . . .
H21B H 1.0530 0.7076 0.4828 0.125 Uiso 1 1 calc GR . . . .
H21C H 0.9967 0.6987 0.4933 0.125 Uiso 1 1 calc GR . . . .
C22 C 1.0011(4) 0.6090(4) 0.50163(14) 0.083(3) Uani 1 1 d . U . . .
H22A H 0.9782 0.6146 0.5111 0.125 Uiso 1 1 calc GR . . . .
H22B H 1.0419 0.6337 0.5044 0.125 Uiso 1 1 calc GR . . . .
H22C H 0.9917 0.5689 0.5016 0.125 Uiso 1 1 calc GR . . . .
C23 C 1.0187(3) 0.6106(4) 0.46808(14) 0.072(3) Uani 1 1 d . U . . .
H23A H 1.0134 0.5724 0.4702 0.109 Uiso 1 1 calc GR . . . .
H23B H 1.0596 0.6390 0.4685 0.109 Uiso 1 1 calc GR . . . .
H23C H 1.0032 0.6117 0.4558 0.109 Uiso 1 1 calc GR . . . .
C24 C 0.8876(3) 0.6087(3) 0.48646(11) 0.0428(19) Uani 1 1 d . U . . .
H24 H 0.9054 0.6453 0.4922 0.051 Uiso 1 1 calc R . . . .
C25 C 0.8294(3) 0.5792(3) 0.48542(11) 0.0364(17) Uani 1 1 d . U . . .
C26 C 0.8025(3) 0.5241(3) 0.47747(10) 0.0344(17) Uani 1 1 d . U . . .
C27 C 0.7933(3) 0.6047(3) 0.49353(11) 0.0435(18) Uani 1 1 d . U . . .
C28 C 0.7532(3) 0.5644(3) 0.50854(11) 0.053(2) Uani 1 1 d . U . . .
H28A H 0.7267 0.5273 0.5029 0.080 Uiso 1 1 calc GR . . . .
H28B H 0.7315 0.5809 0.5141 0.080 Uiso 1 1 calc GR . . . .
H28C H 0.7757 0.5592 0.5183 0.080 Uiso 1 1 calc GR . . . .
C29 C 0.7586(4) 0.6127(3) 0.47785(12) 0.057(2) Uani 1 1 d . U . . .
H29A H 0.7847 0.6367 0.4680 0.086 Uiso 1 1 calc GR . . . .
H29B H 0.7382 0.6311 0.4830 0.086 Uiso 1 1 calc GR . . . .
H29C H 0.7310 0.5752 0.4727 0.086 Uiso 1 1 calc GR . . . .
C30 C 0.8313(3) 0.6630(3) 0.50264(13) 0.063(2) Uani 1 1 d . U . . .
H30A H 0.8558 0.6596 0.5121 0.094 Uiso 1 1 calc GR . . . .
H30B H 0.8073 0.6762 0.5086 0.094 Uiso 1 1 calc GR . . . .
H30C H 0.8553 0.6907 0.4931 0.094 Uiso 1 1 calc GR . . . .
C31 C 0.6654(3) 0.2313(3) 0.37791(10) 0.0290(15) Uani 1 1 d . U . . .
C32 C 0.6677(3) 0.1883(3) 0.36443(12) 0.0444(19) Uani 1 1 d . U . . .
C33 C 0.7038(4) 0.1658(4) 0.37362(14) 0.068(3) Uani 1 1 d . U . . .
H33A H 0.7416 0.1981 0.3768 0.102 Uiso 1 1 calc GR . . . .
H33B H 0.7082 0.1402 0.3650 0.102 Uiso 1 1 calc GR . . . .
H33C H 0.6847 0.1449 0.3850 0.102 Uiso 1 1 calc GR . . . .
C34 C 0.6966(4) 0.2210(4) 0.34689(13) 0.083(3) Uani 1 1 d . U . . .
H34A H 0.6741 0.2370 0.3415 0.124 Uiso 1 1 calc GR . . . .
H34B H 0.6993 0.1952 0.3379 0.124 Uiso 1 1 calc GR . . . .
H34C H 0.7351 0.2522 0.3499 0.124 Uiso 1 1 calc GR . . . .
C35 C 0.6082(3) 0.1391(3) 0.36032(12) 0.050(2) Uani 1 1 d . U . . .
H35A H 0.5902 0.1191 0.3720 0.075 Uiso 1 1 calc GR . . . .
H35B H 0.6108 0.1124 0.3516 0.075 Uiso 1 1 calc GR . . . .
H35C H 0.5851 0.1540 0.3547 0.075 Uiso 1 1 calc GR . . . .
C36 C 0.7796(3) 0.3971(3) 0.50803(11) 0.0402(18) Uani 1 1 d . U . . .
C37 C 0.8270(4) 0.4219(3) 0.52240(11) 0.064(2) Uani 1 1 d D U . . .
C38 C 0.8151(6) 0.3777(4) 0.53757(15) 0.085(4) Uani 0.865(11) 1 d D U . B 1
H38A H 0.7791 0.3678 0.5439 0.128 Uiso 0.865(11) 1 calc GR . . B 1
H38B H 0.8465 0.3936 0.5467 0.128 Uiso 0.865(11) 1 calc GR . . B 1
H38C H 0.8122 0.3432 0.5319 0.128 Uiso 0.865(11) 1 calc GR . . B 1
C39 C 0.8358(6) 0.4779(5) 0.53058(18) 0.092(4) Uani 0.865(11) 1 d D U . B 1
H39A H 0.8456 0.5060 0.5205 0.139 Uiso 0.865(11) 1 calc GR . . B 1
H39B H 0.8670 0.4926 0.5397 0.139 Uiso 0.865(11) 1 calc GR . . B 1
H39C H 0.8005 0.4712 0.5367 0.139 Uiso 0.865(11) 1 calc GR . . B 1
C40 C 0.8835(4) 0.4356(5) 0.51213(15) 0.081(4) Uani 0.865(11) 1 d D U . B 1
H40A H 0.8796 0.4002 0.5069 0.122 Uiso 0.865(11) 1 calc GR . . B 1
H40B H 0.9154 0.4521 0.5210 0.122 Uiso 0.865(11) 1 calc GR . . B 1
H40C H 0.8909 0.4629 0.5020 0.122 Uiso 0.865(11) 1 calc GR . . B 1
C41 C 0.7703(4) 0.1623(4) 0.43713(13) 0.066(3) Uani 1 1 d . U . . .
C42 C 0.7723(6) 0.1105(5) 0.44123(16) 0.130(5) Uani 1 1 d . U . . .
H42A H 0.7510 0.0817 0.4316 0.195 Uiso 1 1 calc GR . . . .
H42B H 0.7550 0.0957 0.4535 0.195 Uiso 1 1 calc GR . . . .
H42C H 0.8122 0.1193 0.4413 0.195 Uiso 1 1 calc GR . . . .
C43 C 0.9270(4) 0.3858(4) 0.44959(13) 0.055(2) Uani 1 1 d . U . . .
C44 C 0.9900(4) 0.4227(4) 0.44819(14) 0.079(3) Uani 1 1 d . U . . .
H44A H 1.0031 0.4159 0.4362 0.118 Uiso 1 1 calc GR . . . .
H44B H 1.0083 0.4135 0.4584 0.118 Uiso 1 1 calc GR . . . .
H44C H 1.0003 0.4629 0.4491 0.118 Uiso 1 1 calc GR . . . .
C7A C 0.4976(7) -0.0608(6) 0.42151(19) 0.078(5) Uani 0.617(10) 1 d D U . A 2
H7AA H 0.5110 -0.0418 0.4336 0.117 Uiso 0.617(10) 1 calc GR . . A 2
H7AB H 0.5025 -0.0944 0.4210 0.117 Uiso 0.617(10) 1 calc GR . . A 2
H7AC H 0.4571 -0.0728 0.4199 0.117 Uiso 0.617(10) 1 calc GR . . A 2
C8A C 0.5947(5) -0.0080(6) 0.4087(2) 0.069(4) Uani 0.617(10) 1 d D U . A 2
H8AA H 0.6203 0.0223 0.4001 0.104 Uiso 0.617(10) 1 calc GR . . A 2
H8AB H 0.5959 -0.0430 0.4060 0.104 Uiso 0.617(10) 1 calc GR . . A 2
H8AC H 0.6071 0.0040 0.4216 0.104 Uiso 0.617(10) 1 calc GR . . A 2
C6A C 0.5146(7) -0.0459(6) 0.38671(15) 0.074(3) Uani 0.617(10) 1 d D U . A 2
H6AA H 0.4730 -0.0635 0.3853 0.111 Uiso 0.617(10) 1 calc GR . . A 2
H6AB H 0.5257 -0.0752 0.3851 0.111 Uiso 0.617(10) 1 calc GR . . A 2
H6AC H 0.5339 -0.0160 0.3773 0.111 Uiso 0.617(10) 1 calc GR . . A 2
C40A C 0.836(2) 0.3731(17) 0.5299(8) 0.066(8) Uani 0.135(11) 1 d D U . B 2
H40D H 0.7988 0.3382 0.5314 0.099 Uiso 0.135(11) 1 calc GR . . B 2
H40E H 0.8555 0.3843 0.5420 0.099 Uiso 0.135(11) 1 calc GR . . B 2
H40F H 0.8594 0.3659 0.5211 0.099 Uiso 0.135(11) 1 calc GR . . B 2
C39A C 0.8859(12) 0.4757(15) 0.5199(9) 0.071(8) Uani 0.135(11) 1 d D U . B 2
H39D H 0.9127 0.4649 0.5146 0.106 Uiso 0.135(11) 1 calc GR . . B 2
H39E H 0.9001 0.4940 0.5320 0.106 Uiso 0.135(11) 1 calc GR . . B 2
H39F H 0.8824 0.5024 0.5114 0.106 Uiso 0.135(11) 1 calc GR . . B 2
C38A C 0.795(2) 0.434(3) 0.5382(6) 0.067(7) Uani 0.135(11) 1 d D U . B 2
H38D H 0.8205 0.4507 0.5490 0.100 Uiso 0.135(11) 1 calc R . . B 2
H38E H 0.7832 0.4608 0.5337 0.100 Uiso 0.135(11) 1 calc R . . B 2
H38F H 0.7611 0.3981 0.5420 0.100 Uiso 0.135(11) 1 calc R . . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 Na1 3.453(3) . ?
Cr1 Na2 3.438(4) . ?
Cr1 O1 1.963(5) 2_655 ?
Cr1 O2 2.006(5) . ?
Cr1 O3 1.996(4) . ?
Cr1 O4 1.990(5) 2_655 ?
Cr1 O5 1.8731(17) . ?
Cr1 N1 2.039(5) 2_655 ?
Cr2 Na1 3.465(3) 2_655 ?
Cr2 Na2 3.447(4) . ?
Cr2 O6 1.982(4) 2_655 ?
Cr2 O7 1.8799(18) . ?
Cr2 O8 1.967(4) . ?
Cr2 O9 1.999(5) . ?
Cr2 O10 2.012(5) 2_655 ?
Cr2 N4 2.013(6) . ?
Na1 Cr2 3.465(3) 3_665 ?
Na1 Na2 3.606(3) . ?
Na1 O1 2.604(6) 2_655 ?
Na1 O2 2.368(5) . ?
Na1 O6 2.417(5) . ?
Na1 O8 2.593(5) 3_665 ?
Na1 N2 2.497(7) . ?
Na1 N3 2.454(7) . ?
Na2 O2 2.389(5) 3_665 ?
Na2 O2 2.389(5) . ?
Na2 O2 2.389(5) 2_655 ?
Na2 O6 2.401(5) 3_665 ?
Na2 O6 2.401(5) . ?
Na2 O6 2.402(5) 2_655 ?
Na2 N1 2.884(6) 2_655 ?
Na2 N1 2.884(6) 3_665 ?
Na2 N1 2.884(6) . ?
Na2 N4 2.899(6) 3_665 ?
Na2 N4 2.899(6) 2_655 ?
Na2 N4 2.899(6) . ?
O1 Cr1 1.963(5) 3_665 ?
O1 Na1 2.604(6) 3_665 ?
O1 C11 1.323(7) . ?
O2 N1 1.414(6) . ?
O3 C31 1.257(8) . ?
O4 Cr1 1.991(5) 3_665 ?
O4 C31 1.259(7) . ?
O5 Cr1 1.8731(17) 3_665 ?
O5 Cr1 1.8731(17) 2_655 ?
O6 Cr2 1.982(4) 3_665 ?
O6 N4 1.400(6) . ?
O7 Cr2 1.8801(18) 3_665 ?
O7 Cr2 1.8799(19) 2_655 ?
O8 Na1 2.593(5) 2_655 ?
O8 C26 1.351(8) . ?
O9 C36 1.260(8) . ?
O10 Cr2 2.012(5) 3_665 ?
O10 C36 1.264(8) . ?
N1 Cr1 2.039(5) 3_665 ?
N1 C1 1.274(8) . ?
N2 C41 1.119(10) . ?
N3 C43 1.096(9) . ?
N4 C16 1.302(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.452(9) . ?
C2 C3 1.395(9) . ?
C2 C11 1.423(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(10) . ?
C4 C5 1.531(10) . ?
C4 C9 1.403(10) . ?
C5 C6 1.564(9) . ?
C5 C7 1.527(9) . ?
C5 C8 1.495(9) . ?
C5 C7A 1.508(8) . ?
C5 C8A 1.570(8) . ?
C5 C6A 1.521(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.385(10) . ?
C10 C11 1.412(9) . ?
C10 C12 1.530(10) . ?
C12 C13 1.544(10) . ?
C12 C14 1.548(11) . ?
C12 C15 1.508(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.452(9) . ?
C17 C18 1.396(9) . ?
C17 C26 1.403(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(9) . ?
C19 C20 1.554(10) . ?
C19 C24 1.378(10) . ?
C20 C21 1.503(11) . ?
C20 C22 1.491(12) . ?
C20 C23 1.495(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.361(9) . ?
C25 C26 1.407(9) . ?
C25 C27 1.561(10) . ?
C27 C28 1.527(10) . ?
C27 C29 1.544(10) . ?
C27 C30 1.530(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.535(10) . ?
C32 C33 1.527(11) . ?
C32 C34 1.509(11) . ?
C32 C35 1.515(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.511(10) . ?
C37 C38 1.524(8) . ?
C37 C39 1.526(8) . ?
C37 C40 1.561(8) . ?
C37 C40A 1.548(10) . ?
C37 C39A 1.535(10) . ?
C37 C38A 1.555(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.455(12) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.482(11) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 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
Na2 Cr1 Na1 63.11(6) . . ?
O1 Cr1 Na1 48.43(15) 2_655 . ?
O1 Cr1 Na2 107.13(15) 2_655 . ?
O1 Cr1 O2 88.26(19) 2_655 . ?
O1 Cr1 O3 94.90(19) 2_655 . ?
O1 Cr1 O4 90.98(19) 2_655 2_655 ?
O1 Cr1 N1 85.1(2) 2_655 2_655 ?
O2 Cr1 Na1 41.73(13) . . ?
O2 Cr1 Na2 42.70(13) . . ?
O2 Cr1 N1 91.8(2) . 2_655 ?
O3 Cr1 Na1 104.09(14) . . ?
O3 Cr1 Na2 125.54(14) . . ?
O3 Cr1 O2 90.85(19) . . ?
O3 Cr1 N1 177.4(2) . 2_655 ?
O4 Cr1 Na1 136.58(14) 2_655 . ?
O4 Cr1 Na2 134.70(13) 2_655 . ?
O4 Cr1 O2 176.62(19) 2_655 . ?
O4 Cr1 O3 92.50(19) 2_655 . ?
O4 Cr1 N1 84.9(2) 2_655 2_655 ?
O5 Cr1 Na1 128.5(2) . . ?
O5 Cr1 Na2 68.0(2) . . ?
O5 Cr1 O1 174.0(2) . 2_655 ?
O5 Cr1 O2 90.2(2) . . ?
O5 Cr1 O3 90.93(19) . . ?
O5 Cr1 O4 90.2(2) . 2_655 ?
O5 Cr1 N1 89.2(2) . 2_655 ?
N1 Cr1 Na1 77.85(16) 2_655 . ?
N1 Cr1 Na2 56.88(16) 2_655 . ?
Na2 Cr2 Na1 62.90(6) . 2_655 ?
O6 Cr2 Na1 42.70(13) 2_655 2_655 ?
O6 Cr2 Na2 42.69(12) 2_655 . ?
O6 Cr2 O9 178.48(19) 2_655 . ?
O6 Cr2 O10 91.61(19) 2_655 2_655 ?
O6 Cr2 N4 92.8(2) 2_655 . ?
O7 Cr2 Na1 129.0(2) . 2_655 ?
O7 Cr2 Na2 68.6(2) . . ?
O7 Cr2 O6 90.0(2) . 2_655 ?
O7 Cr2 O8 173.9(2) . . ?
O7 Cr2 O9 89.4(2) . . ?
O7 Cr2 O10 90.0(2) . 2_655 ?
O7 Cr2 N4 88.8(2) . . ?
O8 Cr2 Na1 47.83(14) . 2_655 ?
O8 Cr2 Na2 106.52(14) . . ?
O8 Cr2 O6 88.45(18) . 2_655 ?
O8 Cr2 O9 92.01(19) . . ?
O8 Cr2 O10 95.96(19) . 2_655 ?
O8 Cr2 N4 85.4(2) . . ?
O9 Cr2 Na1 137.31(15) . 2_655 ?
O9 Cr2 Na2 135.81(14) . . ?
O9 Cr2 O10 89.78(19) . 2_655 ?
O9 Cr2 N4 85.8(2) . . ?
O10 Cr2 Na1 105.93(15) 2_655 2_655 ?
O10 Cr2 Na2 126.28(14) 2_655 . ?
O10 Cr2 N4 175.5(2) 2_655 . ?
N4 Cr2 Na1 78.17(17) . 2_655 ?
N4 Cr2 Na2 57.13(16) . . ?
Cr1 Na1 Cr2 116.55(8) . 3_665 ?
Cr1 Na1 Na2 58.25(8) . . ?
Cr2 Na1 Na2 58.30(8) 3_665 . ?
O1 Na1 Cr1 34.34(10) 2_655 . ?
O1 Na1 Cr2 144.84(14) 2_655 3_665 ?
O1 Na1 Na2 89.59(14) 2_655 . ?
O2 Na1 Cr1 34.32(11) . . ?
O2 Na1 Cr2 91.92(13) . 3_665 ?
O2 Na1 Na2 40.92(13) . . ?
O2 Na1 O1 67.36(16) . 2_655 ?
O2 Na1 O6 82.30(17) . . ?
O2 Na1 O8 112.34(17) . 3_665 ?
O2 Na1 N2 94.4(2) . . ?
O2 Na1 N3 148.0(2) . . ?
O6 Na1 Cr1 92.28(13) . . ?
O6 Na1 Cr2 33.79(11) . 3_665 ?
O6 Na1 Na2 41.38(12) . . ?
O6 Na1 O1 112.42(17) . 2_655 ?
O6 Na1 O8 66.58(16) . 3_665 ?
O6 Na1 N2 146.2(2) . . ?
O6 Na1 N3 95.0(2) . . ?
O8 Na1 Cr1 145.15(13) 3_665 . ?
O8 Na1 Cr2 34.20(10) 3_665 3_665 ?
O8 Na1 Na2 89.61(13) 3_665 . ?
O8 Na1 O1 179.01(18) 3_665 2_655 ?
N2 Na1 Cr1 103.86(19) . . ?
N2 Na1 Cr2 113.48(19) . 3_665 ?
N2 Na1 Na2 127.08(19) . . ?
N2 Na1 O1 96.8(2) . 2_655 ?
N2 Na1 O8 84.1(2) . 3_665 ?
N3 Na1 Cr1 114.65(19) . . ?
N3 Na1 Cr2 103.47(19) . 3_665 ?
N3 Na1 Na2 128.43(19) . . ?
N3 Na1 O1 84.7(2) . 2_655 ?
N3 Na1 O8 95.3(2) . 3_665 ?
N3 Na1 N2 104.5(2) . . ?
O2 Na2 O2 91.75(19) 2_655 3_665 ?
O2 Na2 O2 91.75(19) . 2_655 ?
O2 Na2 O2 91.75(19) . 3_665 ?
O2 Na2 O6 82.19(15) . . ?
O2 Na2 O6 169.92(14) 2_655 3_665 ?
O2 Na2 O6 169.93(14) . 2_655 ?
O2 Na2 O6 96.46(14) 2_655 . ?
O2 Na2 O6 82.19(15) 3_665 3_665 ?
O2 Na2 O6 169.92(14) 3_665 . ?
O2 Na2 O6 82.19(15) 2_655 2_655 ?
O2 Na2 O6 96.46(14) . 3_665 ?
O2 Na2 O6 96.46(14) 3_665 2_655 ?
O2 Na2 N1 29.23(14) . . ?
O2 Na2 N1 105.5(2) 3_665 2_655 ?
O2 Na2 N1 66.07(16) 2_655 3_665 ?
O2 Na2 N1 105.5(2) 2_655 . ?
O2 Na2 N1 105.5(2) . 3_665 ?
O2 Na2 N1 66.07(16) 3_665 . ?
O2 Na2 N1 29.22(14) 3_665 3_665 ?
O2 Na2 N1 29.22(14) 2_655 2_655 ?
O2 Na2 N1 66.08(16) . 2_655 ?
O2 Na2 N4 79.53(15) . 3_665 ?
O2 Na2 N4 160.59(15) 3_665 . ?
O2 Na2 N4 105.71(15) 2_655 2_655 ?
O2 Na2 N4 160.59(15) 2_655 3_665 ?
O2 Na2 N4 160.59(15) . 2_655 ?
O2 Na2 N4 105.71(15) . . ?
O2 Na2 N4 79.53(15) 3_665 2_655 ?
O2 Na2 N4 79.53(15) 2_655 . ?
O2 Na2 N4 105.71(15) 3_665 3_665 ?
O6 Na2 O6 90.46(19) . 3_665 ?
O6 Na2 O6 90.45(19) 3_665 2_655 ?
O6 Na2 O6 90.46(19) . 2_655 ?
O6 Na2 N1 105.90(15) 2_655 2_655 ?
O6 Na2 N1 105.90(15) 3_665 3_665 ?
O6 Na2 N1 160.72(15) . 3_665 ?
O6 Na2 N1 79.49(16) 2_655 3_665 ?
O6 Na2 N1 79.49(16) 3_665 . ?
O6 Na2 N1 105.90(15) . . ?
O6 Na2 N1 160.71(15) 2_655 . ?
O6 Na2 N1 79.49(16) . 2_655 ?
O6 Na2 N1 160.72(15) 3_665 2_655 ?
O6 Na2 N4 103.7(2) 3_665 . ?
O6 Na2 N4 103.7(2) . 2_655 ?
O6 Na2 N4 28.73(14) . . ?
O6 Na2 N4 28.73(14) 2_655 2_655 ?
O6 Na2 N4 65.36(16) 3_665 2_655 ?
O6 Na2 N4 28.73(14) 3_665 3_665 ?
O6 Na2 N4 103.7(2) 2_655 3_665 ?
O6 Na2 N4 65.36(16) . 3_665 ?
O6 Na2 N4 65.37(16) 2_655 . ?
N1 Na2 N1 87.43(19) . 2_655 ?
N1 Na2 N1 87.43(19) . 3_665 ?
N1 Na2 N1 87.43(19) 2_655 3_665 ?
N1 Na2 N4 132.88(15) 3_665 3_665 ?
N1 Na2 N4 75.01(16) . 3_665 ?
N1 Na2 N4 132.88(15) 2_655 2_655 ?
N1 Na2 N4 75.01(16) 2_655 . ?
N1 Na2 N4 133.63(15) . 2_655 ?
N1 Na2 N4 133.64(15) 3_665 . ?
N1 Na2 N4 75.02(16) 3_665 2_655 ?
N1 Na2 N4 132.88(15) . . ?
N1 Na2 N4 133.64(15) 2_655 3_665 ?
N4 Na2 N4 86.14(19) 3_665 2_655 ?
N4 Na2 N4 86.14(19) 3_665 . ?
N4 Na2 N4 86.14(19) . 2_655 ?
Cr1 O1 Na1 97.23(19) 3_665 3_665 ?
C11 O1 Cr1 123.2(4) . 3_665 ?
C11 O1 Na1 115.6(4) . 3_665 ?
Cr1 O2 Na1 103.95(19) . . ?
Cr1 O2 Na2 102.59(19) . . ?
Na1 O2 Na2 98.59(19) . . ?
N1 O2 Cr1 107.3(3) . . ?
N1 O2 Na1 142.0(4) . . ?
N1 O2 Na2 95.2(3) . . ?
C31 O3 Cr1 132.8(4) . . ?
C31 O4 Cr1 125.9(5) . 3_665 ?
Cr1 O5 Cr1 116.79(14) 3_665 2_655 ?
Cr1 O5 Cr1 116.79(14) . 2_655 ?
Cr1 O5 Cr1 116.79(14) . 3_665 ?
Cr2 O6 Na1 103.50(18) 3_665 . ?
Cr2 O6 Na2 103.29(19) 3_665 . ?
Na2 O6 Na1 96.91(18) . . ?
N4 O6 Cr2 107.6(3) . 3_665 ?
N4 O6 Na1 142.6(4) . . ?
N4 O6 Na2 95.8(3) . . ?
Cr2 O7 Cr2 116.47(15) 3_665 . ?
Cr2 O7 Cr2 116.47(15) 2_655 . ?
Cr2 O7 Cr2 116.46(15) 3_665 2_655 ?
Cr2 O8 Na1 97.97(18) . 2_655 ?
C26 O8 Cr2 120.0(4) . . ?
C26 O8 Na1 118.6(4) . 2_655 ?
C36 O9 Cr2 126.0(5) . . ?
C36 O10 Cr2 131.8(5) . 3_665 ?
Cr1 N1 Na2 86.81(19) 3_665 . ?
O2 N1 Cr1 116.7(4) . 3_665 ?
O2 N1 Na2 55.6(3) . . ?
C1 N1 Cr1 125.7(5) . 3_665 ?
C1 N1 Na2 132.9(5) . . ?
C1 N1 O2 116.7(5) . . ?
C41 N2 Na1 157.0(8) . . ?
C43 N3 Na1 166.2(8) . . ?
Cr2 N4 Na2 87.18(19) . . ?
O6 N4 Cr2 117.4(4) . . ?
O6 N4 Na2 55.5(3) . . ?
C16 N4 Cr2 126.1(5) . . ?
C16 N4 Na2 133.4(5) . . ?
C16 N4 O6 115.3(5) . . ?
N1 C1 H1 117.9 . . ?
N1 C1 C2 124.2(6) . . ?
C2 C1 H1 117.9 . . ?
C3 C2 C1 117.2(7) . . ?
C3 C2 C11 119.9(7) . . ?
C11 C2 C1 122.8(6) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 121.9(7) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 122.0(8) . . ?
C3 C4 C9 116.9(7) . . ?
C9 C4 C5 121.1(7) . . ?
C4 C5 C6 108.4(10) . . ?
C4 C5 C8A 109.3(8) . . ?
C7 C5 C4 106.0(10) . . ?
C7 C5 C6 104.6(10) . . ?
C8 C5 C4 111.9(11) . . ?
C8 C5 C6 110.2(10) . . ?
C8 C5 C7 115.2(11) . . ?
C7A C5 C4 112.3(8) . . ?
C7A C5 C8A 105.4(9) . . ?
C7A C5 C6A 113.2(9) . . ?
C6A C5 C4 111.5(8) . . ?
C6A C5 C8A 104.6(8) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9 117.8 . . ?
C10 C9 C4 124.5(7) . . ?
C10 C9 H9 117.8 . . ?
C9 C10 C11 117.4(7) . . ?
C9 C10 C12 121.3(7) . . ?
C11 C10 C12 121.3(6) . . ?
O1 C11 C2 119.2(6) . . ?
O1 C11 C10 121.4(6) . . ?
C10 C11 C2 119.4(6) . . ?
C10 C12 C13 112.2(7) . . ?
C10 C12 C14 111.2(7) . . ?
C13 C12 C14 105.5(7) . . ?
C15 C12 C10 109.4(6) . . ?
C15 C12 C13 108.2(7) . . ?
C15 C12 C14 110.2(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16 119.0 . . ?
N4 C16 C17 122.1(6) . . ?
C17 C16 H16 119.0 . . ?
C18 C17 C16 116.3(6) . . ?
C18 C17 C26 119.7(6) . . ?
C26 C17 C16 123.8(6) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.5(7) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C20 122.3(7) . . ?
C18 C19 C24 117.2(7) . . ?
C24 C19 C20 120.2(7) . . ?
C21 C20 C19 112.7(7) . . ?
C22 C20 C19 108.4(7) . . ?
C22 C20 C21 108.1(8) . . ?
C22 C20 C23 109.9(8) . . ?
C23 C20 C19 110.4(7) . . ?
C23 C20 C21 107.3(8) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24 117.8 . . ?
C25 C24 C19 124.3(7) . . ?
C25 C24 H24 117.8 . . ?
C24 C25 C26 118.4(7) . . ?
C24 C25 C27 120.9(6) . . ?
C26 C25 C27 120.6(6) . . ?
O8 C26 C17 119.5(6) . . ?
O8 C26 C25 121.6(6) . . ?
C17 C26 C25 118.8(6) . . ?
C28 C27 C25 108.9(6) . . ?
C28 C27 C29 110.4(7) . . ?
C28 C27 C30 107.7(7) . . ?
C29 C27 C25 110.3(6) . . ?
C30 C27 C25 111.5(6) . . ?
C30 C27 C29 108.0(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C31 O4 126.8(7) . . ?
O3 C31 C32 115.4(6) . . ?
O4 C31 C32 117.8(6) . . ?
C33 C32 C31 107.6(6) . . ?
C34 C32 C31 106.5(7) . . ?
C34 C32 C33 110.3(7) . . ?
C34 C32 C35 111.2(7) . . ?
C35 C32 C31 111.0(6) . . ?
C35 C32 C33 110.1(7) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O9 C36 O10 127.4(7) . . ?
O9 C36 C37 116.7(7) . . ?
O10 C36 C37 115.6(6) . . ?
C36 C37 C38 109.9(8) . . ?
C36 C37 C39 112.2(7) . . ?
C36 C37 C40 107.0(7) . . ?
C36 C37 C40A 109(2) . . ?
C36 C37 C39A 126(2) . . ?
C36 C37 C38A 99(2) . . ?
C38 C37 C39 111.7(8) . . ?
C38 C37 C40 108.7(7) . . ?
C39 C37 C40 107.2(7) . . ?
C40A C37 C38A 105.4(13) . . ?
C39A C37 C40A 108.4(14) . . ?
C39A C37 C38A 107.9(14) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N2 C41 C42 177.8(11) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C43 C44 176.8(10) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C5 C7A H7AA 109.5 . . ?
C5 C7A H7AB 109.5 . . ?
C5 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C5 C8A H8AA 109.5 . . ?
C5 C8A H8AB 109.5 . . ?
C5 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C5 C6A H6AA 109.5 . . ?
C5 C6A H6AB 109.5 . . ?
C5 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C37 C40A H40D 109.5 . . ?
C37 C40A H40E 109.5 . . ?
C37 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C37 C39A H39D 109.5 . . ?
C37 C39A H39E 109.5 . . ?
C37 C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37 C38A H38D 109.5 . . ?
C37 C38A H38E 109.5 . . ?
C37 C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 O1 C11 C2 46.6(8) 3_665 . . . ?
Cr1 O1 C11 C10 -133.7(6) 3_665 . . . ?
Cr1 O2 N1 Cr1 -39.7(4) . . . 3_665 ?
Cr1 O2 N1 Na2 -104.9(3) . . . . ?
Cr1 O2 N1 C1 129.6(5) . . . . ?
Cr1 O3 C31 O4 -3.0(11) . . . . ?
Cr1 O3 C31 C32 176.7(5) . . . . ?
Cr1 O4 C31 O3 -14.8(10) 3_665 . . . ?
Cr1 O4 C31 C32 165.5(5) 3_665 . . . ?
Cr1 N1 C1 C2 -6.7(10) 3_665 . . . ?
Cr2 O6 N4 Cr2 -40.9(4) 3_665 . . . ?
Cr2 O6 N4 Na2 -105.9(3) 3_665 . . . ?
Cr2 O6 N4 C16 127.4(5) 3_665 . . . ?
Cr2 O8 C26 C17 48.8(8) . . . . ?
Cr2 O8 C26 C25 -133.5(6) . . . . ?
Cr2 O9 C36 O10 -5.6(12) . . . . ?
Cr2 O9 C36 C37 168.8(5) . . . . ?
Cr2 O10 C36 O9 -13.1(13) 3_665 . . . ?
Cr2 O10 C36 C37 172.5(5) 3_665 . . . ?
Cr2 N4 C16 C17 -7.1(9) . . . . ?
Na1 Cr1 O5 Cr1 92.0(3) . . . 2_655 ?
Na1 Cr1 O5 Cr1 -53.1(4) . . . 3_665 ?
Na1 Cr2 O7 Cr2 90.6(3) 2_655 . . 3_665 ?
Na1 Cr2 O7 Cr2 -52.9(4) 2_655 . . 2_655 ?
Na1 O1 C11 C2 -72.1(7) 3_665 . . . ?
Na1 O1 C11 C10 107.6(7) 3_665 . . . ?
Na1 O2 N1 Cr1 176.3(3) . . . 3_665 ?
Na1 O2 N1 Na2 111.1(6) . . . . ?
Na1 O2 N1 C1 -14.3(9) . . . . ?
Na1 O6 N4 Cr2 174.3(3) . . . . ?
Na1 O6 N4 Na2 109.3(6) . . . . ?
Na1 O6 N4 C16 -17.4(9) . . . . ?
Na1 O8 C26 C17 -71.0(7) 2_655 . . . ?
Na1 O8 C26 C25 106.7(7) 2_655 . . . ?
Na2 Cr1 O5 Cr1 72.6(4) . . . 2_655 ?
Na2 Cr1 O5 Cr1 -72.6(4) . . . 3_665 ?
Na2 Cr2 O7 Cr2 -71.8(4) . . . 2_655 ?
Na2 Cr2 O7 Cr2 71.8(4) . . . 3_665 ?
Na2 O2 N1 Cr1 65.2(4) . . . 3_665 ?
Na2 O2 N1 C1 -125.5(5) . . . . ?
Na2 O6 N4 Cr2 65.0(4) . . . . ?
Na2 O6 N4 C16 -126.7(5) . . . . ?
Na2 N1 C1 C2 118.4(7) . . . . ?
Na2 N4 C16 C17 120.3(6) . . . . ?
O2 Cr1 O5 Cr1 110.1(4) . . . 2_655 ?
O2 Cr1 O5 Cr1 -35.1(4) . . . 3_665 ?
O2 N1 C1 C2 -175.0(6) . . . . ?
O3 Cr1 O5 Cr1 55.8(4) . . . 3_665 ?
O3 Cr1 O5 Cr1 -159.1(4) . . . 2_655 ?
O3 C31 C32 C33 47.3(9) . . . . ?
O3 C31 C32 C34 -70.9(8) . . . . ?
O3 C31 C32 C35 167.8(7) . . . . ?
O4 Cr1 O5 Cr1 -66.6(4) 2_655 . . 2_655 ?
O4 Cr1 O5 Cr1 148.3(4) 2_655 . . 3_665 ?
O4 C31 C32 C33 -132.9(7) . . . . ?
O4 C31 C32 C34 108.8(8) . . . . ?
O4 C31 C32 C35 -12.4(10) . . . . ?
O6 Cr2 O7 Cr2 -33.9(4) 2_655 . . 2_655 ?
O6 Cr2 O7 Cr2 109.6(4) 2_655 . . 3_665 ?
O6 N4 C16 C17 -174.2(6) . . . . ?
O9 Cr2 O7 Cr2 147.5(4) . . . 2_655 ?
O9 Cr2 O7 Cr2 -69.0(4) . . . 3_665 ?
O9 C36 C37 C38 128.4(8) . . . . ?
O9 C36 C37 C39 3.5(12) . . . . ?
O9 C36 C37 C40 -113.8(8) . . . . ?
O9 C36 C37 C40A 162(2) . . . . ?
O9 C36 C37 C39A -67(3) . . . . ?
O9 C36 C37 C38A 52(2) . . . . ?
O10 Cr2 O7 Cr2 57.7(4) 2_655 . . 2_655 ?
O10 Cr2 O7 Cr2 -158.8(4) 2_655 . . 3_665 ?
O10 C36 C37 C38 -56.6(10) . . . . ?
O10 C36 C37 C39 178.5(8) . . . . ?
O10 C36 C37 C40 61.2(9) . . . . ?
O10 C36 C37 C40A -23(3) . . . . ?
O10 C36 C37 C39A 108(3) . . . . ?
O10 C36 C37 C38A -133(2) . . . . ?
N1 Cr1 O5 Cr1 -126.9(4) 2_655 . . 3_665 ?
N1 Cr1 O5 Cr1 18.3(4) 2_655 . . 2_655 ?
N1 C1 C2 C3 163.2(7) . . . . ?
N1 C1 C2 C11 -11.7(11) . . . . ?
N4 Cr2 O7 Cr2 16.9(4) . . . 3_665 ?
N4 Cr2 O7 Cr2 -126.7(4) . . . 2_655 ?
N4 C16 C17 C18 161.8(7) . . . . ?
N4 C16 C17 C26 -13.2(11) . . . . ?
C1 C2 C3 C4 -173.0(7) . . . . ?
C1 C2 C11 O1 -8.5(11) . . . . ?
C1 C2 C11 C10 171.8(7) . . . . ?
C2 C3 C4 C5 175.6(7) . . . . ?
C2 C3 C4 C9 -1.5(12) . . . . ?
C3 C2 C11 O1 176.7(7) . . . . ?
C3 C2 C11 C10 -3.0(11) . . . . ?
C3 C4 C5 C6 176.6(12) . . . . ?
C3 C4 C5 C7 64.8(13) . . . . ?
C3 C4 C5 C8 -61.6(14) . . . . ?
C3 C4 C5 C7A 100.8(11) . . . . ?
C3 C4 C5 C8A -15.8(11) . . . . ?
C3 C4 C5 C6A -131.0(10) . . . . ?
C3 C4 C9 C10 2.0(12) . . . . ?
C4 C9 C10 C11 -2.9(12) . . . . ?
C4 C9 C10 C12 175.4(7) . . . . ?
C5 C4 C9 C10 -175.2(7) . . . . ?
C9 C4 C5 C6 -6.3(13) . . . . ?
C9 C4 C5 C7 -118.2(12) . . . . ?
C9 C4 C5 C8 115.5(13) . . . . ?
C9 C4 C5 C7A -82.2(11) . . . . ?
C9 C4 C5 C8A 161.2(9) . . . . ?
C9 C4 C5 C6A 46.0(12) . . . . ?
C9 C10 C11 O1 -176.4(6) . . . . ?
C9 C10 C11 C2 3.3(10) . . . . ?
C9 C10 C12 C13 5.8(11) . . . . ?
C9 C10 C12 C14 123.8(8) . . . . ?
C9 C10 C12 C15 -114.3(8) . . . . ?
C11 C2 C3 C4 2.1(11) . . . . ?
C11 C10 C12 C13 -176.0(7) . . . . ?
C11 C10 C12 C14 -58.0(9) . . . . ?
C11 C10 C12 C15 63.9(9) . . . . ?
C12 C10 C11 O1 5.3(11) . . . . ?
C12 C10 C11 C2 -175.0(7) . . . . ?
C16 C17 C18 C19 -174.5(7) . . . . ?
C16 C17 C26 O8 -8.8(11) . . . . ?
C16 C17 C26 C25 173.4(7) . . . . ?
C17 C18 C19 C20 174.1(7) . . . . ?
C17 C18 C19 C24 1.2(12) . . . . ?
C18 C17 C26 O8 176.3(7) . . . . ?
C18 C17 C26 C25 -1.4(11) . . . . ?
C18 C19 C20 C21 152.8(9) . . . . ?
C18 C19 C20 C22 -87.6(10) . . . . ?
C18 C19 C20 C23 32.9(11) . . . . ?
C18 C19 C24 C25 -2.6(12) . . . . ?
C19 C24 C25 C26 1.9(12) . . . . ?
C19 C24 C25 C27 179.5(7) . . . . ?
C20 C19 C24 C25 -175.6(8) . . . . ?
C24 C19 C20 C21 -34.5(11) . . . . ?
C24 C19 C20 C22 85.1(9) . . . . ?
C24 C19 C20 C23 -154.4(8) . . . . ?
C24 C25 C26 O8 -177.5(7) . . . . ?
C24 C25 C26 C17 0.2(11) . . . . ?
C24 C25 C27 C28 -120.3(8) . . . . ?
C24 C25 C27 C29 118.4(8) . . . . ?
C24 C25 C27 C30 -1.6(11) . . . . ?
C26 C17 C18 C19 0.7(11) . . . . ?
C26 C25 C27 C28 57.3(10) . . . . ?
C26 C25 C27 C29 -64.0(9) . . . . ?
C26 C25 C27 C30 176.0(7) . . . . ?
C27 C25 C26 O8 4.8(11) . . . . ?
C27 C25 C26 C17 -177.5(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
_chemical_properties_physical    ', Hygroscopic'
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_eh429e1
_database_code_depnum_ccdc_archive 'CCDC 1481778'
_audit_update_record             
;
2016-07-21 deposited with the CCDC.
2016-07-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_eh429e1             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          3 Report
RESPONSE: Modelling disorder failed asnd structure would not converge.
;
_vrf_PLAT306_eh429e1             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O14 Check
RESPONSE: Hydronium atoms not modelled (software limitation)
;
# Added during the CSD deposition process: Thursday 21 July 2016 10:37 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        'complex 4 '
_chemical_name_common            '[Na3Cr6]-4'
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H63 Cr6 N7 Na3 O26 1(H3 O1)'
_chemical_formula_sum            'C62 H66 Cr6 N7 Na3 O27'
_chemical_formula_weight         1719.16

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   26.3193(11)
_cell_length_b                   13.1295(5)
_cell_length_c                   22.7708(12)
_cell_angle_alpha                90
_cell_angle_beta                 113.736(5)
_cell_angle_gamma                90
_cell_volume                     7203.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    149.8(3)
_cell_measurement_reflns_used    3096
_cell_measurement_theta_min      3.3080
_cell_measurement_theta_max      28.5480

_exptl_crystal_description       Parallelepiped
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_F_000             3508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.977
_shelx_estimated_absorpt_T_min   0.926
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95320
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
crysalispro, agilent technologies,
version 1.171.36.32 (release 02-08-2013 crysalis171 .net)
(compiled aug  2 2013,16:46:58)
empirical absorption correction using spherical harmonics,
 implemented in scale3 abspack scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      149.8(3)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1048
_diffrn_reflns_number            14105
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.973
_diffrn_reflns_theta_max         25.349
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6590
_reflns_number_gt                4621
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
'Wed Oct 16 09:47:02 2013'
;
_computing_cell_refinement       
;
'Wed Oct 16 09:47:02 2013'
;
_computing_data_reduction        
;
'Wed Oct 16 09:47:02 2013'
;
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEX (P. McArdle, 1995)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.0648P)²+5.0930P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6590
_refine_ls_number_parameters     475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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 0.12550(2) 0.87954(5) 0.46050(3) 0.02071(17) Uani 1 1 d . . . . .
Cr2 Cr 0.01137(2) 0.87524(5) 0.33856(3) 0.02229(17) Uani 1 1 d . . . . .
Cr3 Cr 0.07588(2) 1.08409(5) 0.38656(3) 0.02439(17) Uani 1 1 d . . . . .
Na1 Na 0.2500 0.79334(19) 0.5000 0.0374(6) Uani 1 2 d S T P . .
Na2 Na 0.01576(7) 1.25714(14) 0.28297(8) 0.0404(4) Uani 1 1 d . . . . .
O1 O 0.07791(9) 0.9419(2) 0.38471(12) 0.0213(6) Uani 1 1 d . . . . .
O2 O 0.17799(10) 0.8102(2) 0.53606(13) 0.0269(6) Uani 1 1 d . . . . .
O3 O 0.01029(10) 0.8174(2) 0.41749(13) 0.0294(7) Uani 1 1 d . . . . .
O4 O -0.05701(10) 0.8086(2) 0.28462(14) 0.0309(7) Uani 1 1 d . . . . .
O5 O -0.00097(10) 1.0782(2) 0.38171(14) 0.0307(7) Uani 1 1 d . . . . .
O6 O 0.07299(11) 1.2319(2) 0.38579(14) 0.0329(7) Uani 1 1 d . . . . .
O7 O 0.11369(10) 0.9914(2) 0.51126(13) 0.0258(6) Uani 1 1 d . . . . .
O8 O 0.13660(10) 0.7630(2) 0.40835(13) 0.0286(7) Uani 1 1 d . . . . .
O9 O 0.05335(10) 0.7540(2) 0.32480(13) 0.0277(7) Uani 1 1 d . . . . .
O10 O 0.01346(10) 0.9310(2) 0.25489(13) 0.0279(6) Uani 1 1 d . . . . .
O11 O 0.04552(10) 1.0876(2) 0.28942(13) 0.0288(7) Uani 1 1 d . . . . .
O12 O 0.18985(10) 0.9448(2) 0.44890(13) 0.0298(7) Uani 1 1 d . . . . .
O13 O 0.15369(11) 1.0862(2) 0.39098(14) 0.0307(7) Uani 1 1 d . . . . .
O14 O 0.0000 1.0000 0.5000 0.092(2) Uani 1 2 d S . P . .
N1 N 0.06236(12) 0.7996(2) 0.46722(15) 0.0221(7) Uani 1 1 d . . . . .
N2 N -0.03294(12) 0.9989(3) 0.34389(16) 0.0267(8) Uani 1 1 d . . . . .
N3 N 0.10763(12) 1.0873(3) 0.48382(16) 0.0247(7) Uani 1 1 d . . . . .
N4 N 0.2500 0.6077(5) 0.5000 0.0575(17) Uiso 1 2 d S . P . .
C1 C 0.16763(16) 0.7499(3) 0.5765(2) 0.0271(9) Uani 1 1 d . . . . .
C2 C 0.21227(18) 0.7260(4) 0.6340(2) 0.0380(11) Uani 1 1 d . . . . .
H2 H 0.2481 0.7515 0.6414 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2055(2) 0.6662(4) 0.6804(2) 0.0492(13) Uani 1 1 d . . . . .
H3 H 0.2367 0.6513 0.7190 0.059 Uiso 1 1 calc R U . . .
C4 C 0.1542(2) 0.6279(4) 0.6713(3) 0.0557(15) Uani 1 1 d . . . . .
H4 H 0.1494 0.5880 0.7035 0.067 Uiso 1 1 calc R U . . .
C5 C 0.1099(2) 0.6488(4) 0.6143(2) 0.0455(13) Uani 1 1 d . . . . .
H5 H 0.0747 0.6212 0.6076 0.055 Uiso 1 1 calc R U . . .
C6 C 0.11441(16) 0.7090(3) 0.5655(2) 0.0301(10) Uani 1 1 d . . . . .
C7 C 0.06360(16) 0.7292(3) 0.5074(2) 0.0269(9) Uani 1 1 d . . . . .
C8 C 0.01209(17) 0.6677(4) 0.4963(2) 0.0442(12) Uani 1 1 d . . . . .
H8A H -0.0066 0.6956 0.5223 0.066 Uiso 1 1 calc R U . . .
H8B H 0.0225 0.5967 0.5086 0.066 Uiso 1 1 calc R U . . .
H8C H -0.0131 0.6708 0.4508 0.066 Uiso 1 1 calc R U . . .
C9 C -0.10865(15) 0.8422(3) 0.2619(2) 0.0303(10) Uani 1 1 d . . . . .
C10 C -0.14921(17) 0.7789(4) 0.2184(2) 0.0471(13) Uani 1 1 d . . . . .
H10 H -0.1384 0.7161 0.2062 0.056 Uiso 1 1 calc R U . . .
C11 C -0.2045(2) 0.8062(5) 0.1930(3) 0.081(2) Uani 1 1 d . . . . .
H11 H -0.2315 0.7621 0.1638 0.097 Uiso 1 1 calc R U . . .
C12 C -0.2205(2) 0.8970(5) 0.2101(4) 0.087(2) Uani 1 1 d . . . . .
H12 H -0.2586 0.9155 0.1934 0.105 Uiso 1 1 calc R U . . .
C13 C -0.18159(18) 0.9602(4) 0.2508(3) 0.0551(15) Uani 1 1 d . . . . .
H13 H -0.1934 1.0233 0.2614 0.066 Uiso 1 1 calc R U . . .
C14 C -0.12482(16) 0.9375(3) 0.2783(2) 0.0300(10) Uani 1 1 d . . . . .
C15 C -0.08633(16) 1.0119(3) 0.3212(2) 0.0311(10) Uani 1 1 d . . . . .
C16 C -0.10786(18) 1.1062(4) 0.3405(2) 0.0457(13) Uani 1 1 d . . . . .
H16A H -0.0784 1.1577 0.3555 0.069 Uiso 1 1 calc R U . . .
H16B H -0.1197 1.0898 0.3750 0.069 Uiso 1 1 calc R U . . .
H16C H -0.1395 1.1327 0.3035 0.069 Uiso 1 1 calc R U . . .
C17 C 0.09474(15) 1.2979(3) 0.4337(2) 0.0293(10) Uani 1 1 d . . . . .
C18 C 0.09482(18) 1.4012(3) 0.4181(2) 0.0370(11) Uani 1 1 d . . . . .
H18 H 0.0818 1.4200 0.3742 0.044 Uiso 1 1 calc R U . . .
C19 C 0.11286(18) 1.4754(4) 0.4636(2) 0.0433(12) Uani 1 1 d . . . . .
H19 H 0.1113 1.5448 0.4512 0.052 Uiso 1 1 calc R U . . .
C20 C 0.1334(2) 1.4500(4) 0.5278(3) 0.0505(13) Uani 1 1 d . . . . .
H20 H 0.1463 1.5015 0.5598 0.061 Uiso 1 1 calc R U . . .
C21 C 0.13488(18) 1.3492(4) 0.5448(2) 0.0410(12) Uani 1 1 d . . . . .
H21 H 0.1490 1.3324 0.5891 0.049 Uiso 1 1 calc R U . . .
C22 C 0.11637(15) 1.2696(3) 0.4994(2) 0.0272(9) Uani 1 1 d . . . . .
C23 C 0.11932(15) 1.1640(3) 0.5228(2) 0.0273(9) Uani 1 1 d . . . . .
C24 C 0.13507(18) 1.1467(3) 0.5929(2) 0.0347(10) Uani 1 1 d . . . . .
H24A H 0.1402 1.0736 0.6021 0.052 Uiso 1 1 calc R U . . .
H24B H 0.1056 1.1725 0.6048 0.052 Uiso 1 1 calc R U . . .
H24C H 0.1698 1.1827 0.6176 0.052 Uiso 1 1 calc R U . . .
C25 C 0.10298(16) 0.7258(3) 0.3560(2) 0.0259(9) Uani 1 1 d . . . . .
C26 C 0.12463(18) 0.6411(4) 0.3277(2) 0.0431(12) Uani 1 1 d . . . . .
H26A H 0.0939 0.5960 0.3025 0.065 Uiso 1 1 calc R U . . .
H26B H 0.1527 0.6022 0.3624 0.065 Uiso 1 1 calc R U . . .
H26C H 0.1413 0.6701 0.3000 0.065 Uiso 1 1 calc R U . . .
C27 C 0.02986(15) 1.0184(3) 0.2473(2) 0.0268(9) Uani 1 1 d . . . . .
C28 C 0.03159(19) 1.0434(4) 0.1836(2) 0.0395(11) Uani 1 1 d . . . . .
H28A H 0.0703 1.0512 0.1890 0.059 Uiso 1 1 calc R U . . .
H28B H 0.0115 1.1071 0.1671 0.059 Uiso 1 1 calc R U . . .
H28C H 0.0141 0.9883 0.1531 0.059 Uiso 1 1 calc R U . . .
C29 C 0.19138(16) 1.0202(4) 0.4152(2) 0.0318(10) Uani 1 1 d . . . . .
C30 C 0.24295(19) 1.0344(5) 0.4028(3) 0.0604(17) Uani 1 1 d . . . . .
H30A H 0.2667 1.0861 0.4320 0.091 Uiso 1 1 calc R U . . .
H30B H 0.2326 1.0565 0.3583 0.091 Uiso 1 1 calc R U . . .
H30C H 0.2632 0.9697 0.4098 0.091 Uiso 1 1 calc R U . . .
C31 C 0.2500 0.5201(7) 0.5000 0.064(2) Uiso 1 2 d S . P . .
C32 C 0.2500 0.4059(8) 0.5000 0.104(4) Uiso 1 2 d S . P . .
H32A H 0.2883 0.3810 0.5193 0.155 Uiso 0.5 1 calc R U P . .
H32B H 0.2320 0.3810 0.4558 0.155 Uiso 0.5 1 calc R U P . .
H32C H 0.2297 0.3810 0.5249 0.155 Uiso 0.5 1 calc R 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
Cr1 O1 1.865(3) . ?
Cr1 O2 1.946(3) . ?
Cr1 O7 1.970(3) . ?
Cr1 O12 2.008(3) . ?
Cr1 N1 2.022(3) . ?
Cr1 O8 2.029(3) . ?
Cr2 O1 1.859(2) . ?
Cr2 O4 1.932(3) . ?
Cr2 O3 1.962(3) . ?
Cr2 N2 2.031(3) . ?
Cr2 O9 2.033(3) . ?
Cr2 O10 2.062(3) . ?
Cr2 Na2 2.9969(19) 4_445 ?
Cr3 O1 1.869(3) . ?
Cr3 O6 1.942(3) . ?
Cr3 O5 1.982(3) . ?
Cr3 O13 2.010(3) . ?
Cr3 O11 2.027(3) . ?
Cr3 N3 2.028(3) . ?
Cr3 Na2 3.1977(19) . ?
Na1 O2 2.359(2) 2_556 ?
Na1 O2 2.359(2) . ?
Na1 N4 2.437(7) . ?
Na1 O12 2.517(3) 2_556 ?
Na1 O12 2.517(3) . ?
Na1 O8 2.899(3) 2_556 ?
Na1 O8 2.900(3) . ?
Na1 Cr1 3.2334(11) 2_556 ?
Na2 O6 2.241(3) . ?
Na2 O4 2.313(3) 4_455 ?
Na2 O11 2.344(3) . ?
Na2 O9 2.396(3) 4_455 ?
Na2 O10 2.452(3) 4_455 ?
Na2 Cr2 2.9969(19) 4_455 ?
O2 C1 1.324(5) . ?
O3 N1 1.402(4) . ?
O4 C9 1.321(4) . ?
O4 Na2 2.312(3) 4_445 ?
O5 N2 1.397(4) . ?
O6 C17 1.330(5) . ?
O7 N3 1.386(4) . ?
O8 C25 1.262(5) . ?
O9 C25 1.265(4) . ?
O9 Na2 2.396(3) 4_445 ?
O10 C27 1.262(5) . ?
O10 Na2 2.452(3) 4_445 ?
O11 C27 1.265(5) . ?
O12 C29 1.263(5) . ?
O13 C29 1.264(5) . ?
N1 C7 1.292(5) . ?
N2 C15 1.299(5) . ?
N3 C23 1.294(5) . ?
N4 C31 1.151(10) . ?
C1 C2 1.398(6) . ?
C1 C6 1.425(6) . ?
C2 C3 1.384(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.407(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.478(6) . ?
C7 C8 1.510(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.400(6) . ?
C9 C14 1.418(6) . ?
C10 C11 1.379(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.353(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.463(6) . ?
C15 C16 1.498(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.401(6) . ?
C17 C22 1.419(6) . ?
C18 C19 1.362(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.411(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.476(6) . ?
C23 C24 1.495(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.507(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.506(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.505(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.499(13) . ?
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 O2 175.81(11) . . ?
O1 Cr1 O7 90.57(11) . . ?
O2 Cr1 O7 93.10(12) . . ?
O1 Cr1 O12 88.78(11) . . ?
O2 Cr1 O12 88.85(11) . . ?
O7 Cr1 O12 95.70(12) . . ?
O1 Cr1 N1 91.80(12) . . ?
O2 Cr1 N1 90.17(12) . . ?
O7 Cr1 N1 90.81(12) . . ?
O12 Cr1 N1 173.46(13) . . ?
O1 Cr1 O8 89.46(11) . . ?
O2 Cr1 O8 86.91(12) . . ?
O7 Cr1 O8 179.05(11) . . ?
O12 Cr1 O8 85.24(12) . . ?
N1 Cr1 O8 88.25(12) . . ?
O1 Cr2 O4 175.56(12) . . ?
O1 Cr2 O3 91.27(11) . . ?
O4 Cr2 O3 93.08(12) . . ?
O1 Cr2 N2 91.32(12) . . ?
O4 Cr2 N2 89.41(12) . . ?
O3 Cr2 N2 91.97(12) . . ?
O1 Cr2 O9 90.50(11) . . ?
O4 Cr2 O9 88.41(11) . . ?
O3 Cr2 O9 92.71(11) . . ?
N2 Cr2 O9 174.94(13) . . ?
O1 Cr2 O10 89.19(11) . . ?
O4 Cr2 O10 86.43(12) . . ?
O3 Cr2 O10 177.91(12) . . ?
N2 Cr2 O10 90.05(12) . . ?
O9 Cr2 O10 85.25(11) . . ?
O1 Cr2 Na2 125.84(9) . 4_445 ?
O4 Cr2 Na2 50.50(9) . 4_445 ?
O3 Cr2 Na2 124.03(10) . 4_445 ?
N2 Cr2 Na2 122.66(10) . 4_445 ?
O9 Cr2 Na2 52.75(8) . 4_445 ?
O10 Cr2 Na2 54.24(9) . 4_445 ?
O1 Cr3 O6 178.34(12) . . ?
O1 Cr3 O5 89.87(11) . . ?
O6 Cr3 O5 90.18(12) . . ?
O1 Cr3 O13 88.68(11) . . ?
O6 Cr3 O13 91.27(12) . . ?
O5 Cr3 O13 178.52(12) . . ?
O1 Cr3 O11 90.03(11) . . ?
O6 Cr3 O11 88.31(12) . . ?
O5 Cr3 O11 89.71(11) . . ?
O13 Cr3 O11 90.03(11) . . ?
O1 Cr3 N3 92.45(12) . . ?
O6 Cr3 N3 89.21(13) . . ?
O5 Cr3 N3 91.40(12) . . ?
O13 Cr3 N3 88.93(12) . . ?
O11 Cr3 N3 177.29(13) . . ?
O1 Cr3 Na2 134.70(9) . . ?
O6 Cr3 Na2 43.73(9) . . ?
O5 Cr3 Na2 78.22(9) . . ?
O13 Cr3 Na2 102.64(9) . . ?
O11 Cr3 Na2 47.02(9) . . ?
N3 Cr3 Na2 130.88(10) . . ?
O2 Na1 O2 169.26(19) 2_556 . ?
O2 Na1 N4 95.37(9) 2_556 . ?
O2 Na1 N4 95.37(9) . . ?
O2 Na1 O12 69.09(10) 2_556 2_556 ?
O2 Na1 O12 102.07(11) . 2_556 ?
N4 Na1 O12 142.22(7) . 2_556 ?
O2 Na1 O12 102.07(11) 2_556 . ?
O2 Na1 O12 69.09(10) . . ?
N4 Na1 O12 142.22(7) . . ?
O12 Na1 O12 75.56(14) 2_556 . ?
O2 Na1 O8 61.64(8) 2_556 2_556 ?
O2 Na1 O8 120.04(8) . 2_556 ?
N4 Na1 O8 82.10(7) . 2_556 ?
O12 Na1 O8 60.14(8) 2_556 2_556 ?
O12 Na1 O8 135.65(12) . 2_556 ?
O2 Na1 O8 120.04(8) 2_556 . ?
O2 Na1 O8 61.64(8) . . ?
N4 Na1 O8 82.10(7) . . ?
O12 Na1 O8 135.65(12) 2_556 . ?
O12 Na1 O8 60.14(8) . . ?
O8 Na1 O8 164.21(15) 2_556 . ?
O2 Na1 Cr1 36.68(7) 2_556 2_556 ?
O2 Na1 Cr1 137.43(9) . 2_556 ?
N4 Na1 Cr1 110.49(4) . 2_556 ?
O12 Na1 Cr1 38.40(6) 2_556 2_556 ?
O12 Na1 Cr1 103.32(9) . 2_556 ?
O8 Na1 Cr1 38.15(5) 2_556 2_556 ?
O8 Na1 Cr1 151.96(7) . 2_556 ?
O6 Na2 O4 116.13(12) . 4_455 ?
O6 Na2 O11 74.15(11) . . ?
O4 Na2 O11 94.85(12) 4_455 . ?
O6 Na2 O9 169.01(13) . 4_455 ?
O4 Na2 O9 71.91(10) 4_455 4_455 ?
O11 Na2 O9 98.32(11) . 4_455 ?
O6 Na2 O10 119.27(12) . 4_455 ?
O4 Na2 O10 70.06(10) 4_455 4_455 ?
O11 Na2 O10 162.85(13) . 4_455 ?
O9 Na2 O10 69.78(10) 4_455 4_455 ?
O6 Na2 Cr2 148.37(10) . 4_455 ?
O4 Na2 Cr2 40.15(7) 4_455 4_455 ?
O11 Na2 Cr2 119.90(10) . 4_455 ?
O9 Na2 Cr2 42.48(7) 4_455 4_455 ?
O10 Na2 Cr2 43.05(7) 4_455 4_455 ?
O6 Na2 Cr3 36.79(8) . . ?
O4 Na2 Cr3 118.23(9) 4_455 . ?
O11 Na2 Cr3 39.25(7) . . ?
O9 Na2 Cr3 133.60(10) 4_455 . ?
O10 Na2 Cr3 155.91(10) 4_455 . ?
Cr2 Na2 Cr3 155.79(7) 4_455 . ?
Cr2 O1 Cr1 116.47(13) . . ?
Cr2 O1 Cr3 116.99(13) . . ?
Cr1 O1 Cr3 115.61(13) . . ?
C1 O2 Cr1 128.6(2) . . ?
C1 O2 Na1 127.3(2) . . ?
Cr1 O2 Na1 96.90(11) . . ?
N1 O3 Cr2 115.7(2) . . ?
C9 O4 Cr2 130.2(3) . . ?
C9 O4 Na2 121.5(3) . 4_445 ?
Cr2 O4 Na2 89.36(11) . 4_445 ?
N2 O5 Cr3 114.3(2) . . ?
C17 O6 Cr3 129.9(3) . . ?
C17 O6 Na2 130.3(3) . . ?
Cr3 O6 Na2 99.48(13) . . ?
N3 O7 Cr1 115.5(2) . . ?
C25 O8 Cr1 129.3(2) . . ?
C25 O8 Na1 149.3(2) . . ?
Cr1 O8 Na1 79.87(10) . . ?
C25 O9 Cr2 130.1(3) . . ?
C25 O9 Na2 140.1(3) . 4_445 ?
Cr2 O9 Na2 84.76(10) . 4_445 ?
C27 O10 Cr2 126.0(3) . . ?
C27 O10 Na2 150.9(3) . 4_445 ?
Cr2 O10 Na2 82.71(11) . 4_445 ?
C27 O11 Cr3 132.6(3) . . ?
C27 O11 Na2 129.5(2) . . ?
Cr3 O11 Na2 93.73(12) . . ?
C29 O12 Cr1 130.5(3) . . ?
C29 O12 Na1 137.1(3) . . ?
Cr1 O12 Na1 90.50(11) . . ?
C29 O13 Cr3 128.1(3) . . ?
C7 N1 O3 115.4(3) . . ?
C7 N1 Cr1 129.6(3) . . ?
O3 N1 Cr1 114.7(2) . . ?
C15 N2 O5 115.7(3) . . ?
C15 N2 Cr2 129.6(3) . . ?
O5 N2 Cr2 114.5(2) . . ?
C23 N3 O7 116.4(3) . . ?
C23 N3 Cr3 130.2(3) . . ?
O7 N3 Cr3 113.3(2) . . ?
C31 N4 Na1 180.0 . . ?
O2 C1 C2 117.0(4) . . ?
O2 C1 C6 124.4(4) . . ?
C2 C1 C6 118.5(4) . . ?
C3 C2 C1 121.6(4) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 118.3(5) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C4 C5 C6 123.2(5) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C1 117.5(4) . . ?
C5 C6 C7 118.3(4) . . ?
C1 C6 C7 124.2(4) . . ?
N1 C7 C6 121.2(4) . . ?
N1 C7 C8 120.0(4) . . ?
C6 C7 C8 118.8(4) . . ?
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 . . ?
O4 C9 C10 116.7(4) . . ?
O4 C9 C14 124.3(4) . . ?
C10 C9 C14 119.0(4) . . ?
C11 C10 C9 121.2(5) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C10 119.9(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 119.5(5) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 123.5(5) . . ?
C12 C13 H13 118.2 . . ?
C14 C13 H13 118.2 . . ?
C13 C14 C9 116.7(4) . . ?
C13 C14 C15 118.9(4) . . ?
C9 C14 C15 124.4(3) . . ?
N2 C15 C14 121.6(4) . . ?
N2 C15 C16 118.0(4) . . ?
C14 C15 C16 120.4(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C17 C18 117.8(4) . . ?
O6 C17 C22 123.5(4) . . ?
C18 C17 C22 118.7(4) . . ?
C19 C18 C17 122.3(5) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C20 120.1(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.0(5) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 123.0(5) . . ?
C20 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C21 C22 C17 116.8(4) . . ?
C21 C22 C23 118.6(4) . . ?
C17 C22 C23 124.6(4) . . ?
N3 C23 C22 121.3(4) . . ?
N3 C23 C24 120.1(4) . . ?
C22 C23 C24 118.6(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O8 C25 O9 126.2(4) . . ?
O8 C25 C26 116.5(4) . . ?
O9 C25 C26 117.3(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 . . ?
O10 C27 O11 125.0(4) . . ?
O10 C27 C28 118.4(4) . . ?
O11 C27 C28 116.6(4) . . ?
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 . . ?
O12 C29 O13 126.2(4) . . ?
O12 C29 C30 117.6(4) . . ?
O13 C29 C30 116.3(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C31 C32 180.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_refine_diff_density_max         0.601
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.092

_shelxl_version_number           2014-1


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN '
_chemical_properties_physical    ', Hygroscopic'
_exptl_crystal_preparation       ', Magnetic properties'
