#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/92/1529296.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1529296
loop_
_publ_author_name
'Devaine-Pressing, Katalin'
'Dawe, Louise N.'
'Kozak, Christopher M.'
_publ_section_title
;
 Cyclohexene oxide/carbon dioxide copolymerization by chromium(iii)
 amino-bis(phenolato) complexes and MALDI-TOF MS analysis of the
 polycarbonates
;
_journal_issue                   35
_journal_name_full               'Polym. Chem.'
_journal_page_first              6305
_journal_paper_doi               10.1039/C5PY01028D
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C37 H48 Cl Cr N4 O4, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C38.5 H51 Cl4 Cr N4 O4'
_chemical_formula_weight         827.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-24 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                95.039(7)
_cell_angle_beta                 97.965(9)
_cell_angle_gamma                92.325(3)
_cell_formula_units_Z            2
_cell_length_a                   8.751(4)
_cell_length_b                   11.960(5)
_cell_length_c                   20.098(9)
_cell_measurement_reflns_used    6995
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      1.9
_cell_volume                     2072.2(16)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL-97 (Acta Cryst.2008, A64, 112-122)'
_computing_structure_solution    'SHELXS-97 (Acta Cryst.2008, A64, 112-122)'
_diffrn_ambient_temperature      163(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'graphite - Rigaku SHINE'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17169
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'T. Higashi, 2000'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.787
_refine_diff_density_min         -1.600
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8454
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0582P)²+3.5224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                7659
_reflns_number_total             8454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5py01028d2.cif
_cod_data_source_block           1_DMAP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1529295--1529297.cif.
;
_cod_original_formula_sum        'C38.50 H51 Cl4 Cr N4 O4'
_cod_database_code               1529296
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.10330(5) 0.36568(3) 0.75922(2) 0.02303(13) Uani 1 1 d . . .
Cl1 Cl -0.00956(8) 0.34321(6) 0.85642(3) 0.03037(16) Uani 1 1 d . . .
Cl2 Cl -0.3020(4) 0.1021(7) 0.9202(3) 0.184(3) Uani 0.601(8) 1 d PU A 1
Cl3 Cl -0.0760(7) 0.1946(7) 1.0318(3) 0.106(2) Uani 0.601(8) 1 d P A 1
Cl4 Cl -0.2428(8) 0.0116(5) 0.9403(3) 0.114(3) Uani 0.399(8) 1 d P A 2
Cl5 Cl -0.1355(17) 0.2121(13) 1.0207(6) 0.147(5) Uani 0.399(8) 1 d P A 2
Cl6 Cl 0.6250(3) 0.44078(18) 0.53693(11) 0.1537(10) Uani 1 1 d D . .
O1 O 0.2015(2) 0.22324(15) 0.76640(9) 0.0272(4) Uani 1 1 d . . .
O2 O 0.0083(2) 0.50709(16) 0.75058(9) 0.0267(4) Uani 1 1 d . . .
O3 O 0.3579(3) -0.05935(19) 0.55653(10) 0.0434(6) Uani 1 1 d . . .
O4 O -0.0533(4) 0.7942(2) 0.54832(12) 0.0577(8) Uani 1 1 d . . .
N1 N 0.1807(2) 0.38347(18) 0.66467(11) 0.0236(4) Uani 1 1 d . . .
N2 N -0.0782(2) 0.27645(19) 0.69554(11) 0.0254(5) Uani 1 1 d . . .
N3 N 0.2977(3) 0.44681(19) 0.82008(11) 0.0257(5) Uani 1 1 d . . .
N4 N 0.6579(3) 0.5965(2) 0.96447(12) 0.0376(6) Uani 1 1 d . . .
C1 C 0.2402(3) 0.1511(2) 0.71770(13) 0.0250(5) Uani 1 1 d . . .
C2 C 0.2389(3) 0.0336(2) 0.72319(13) 0.0275(5) Uani 1 1 d . . .
C3 C 0.2795(3) -0.0359(2) 0.66930(14) 0.0316(6) Uani 1 1 d . . .
H3 H 0.2791 -0.1148 0.6721 0.038 Uiso 1 1 calc R . .
C4 C 0.3202(3) 0.0073(2) 0.61190(14) 0.0308(6) Uani 1 1 d . . .
C5 C 0.3263(3) 0.1212(2) 0.60731(14) 0.0294(6) Uani 1 1 d . . .
H5 H 0.3545 0.1508 0.5681 0.035 Uiso 1 1 calc R . .
C6 C 0.2908(3) 0.1930(2) 0.66065(13) 0.0273(5) Uani 1 1 d . . .
C7 C 0.3203(3) 0.3176(2) 0.66045(14) 0.0287(6) Uani 1 1 d . . .
H7A H 0.4000 0.3443 0.6991 0.034 Uiso 1 1 calc R . .
H7B H 0.3623 0.3324 0.6186 0.034 Uiso 1 1 calc R . .
C8 C 0.2272(3) 0.5040(2) 0.65913(14) 0.0285(6) Uani 1 1 d . . .
H8A H 0.2788 0.5085 0.6185 0.034 Uiso 1 1 calc R . .
H8B H 0.3032 0.5317 0.6990 0.034 Uiso 1 1 calc R . .
C9 C 0.0940(3) 0.5795(2) 0.65469(13) 0.0268(5) Uani 1 1 d . . .
C10 C 0.0762(4) 0.6521(2) 0.60379(14) 0.0323(6) Uani 1 1 d . . .
H10 H 0.1449 0.6509 0.5711 0.039 Uiso 1 1 calc R . .
C11 C -0.0409(4) 0.7253(2) 0.60115(14) 0.0355(7) Uani 1 1 d . . .
C12 C -0.1438(4) 0.7244(3) 0.64779(14) 0.0349(6) Uani 1 1 d . . .
H12 H -0.2246 0.7753 0.6452 0.042 Uiso 1 1 calc R . .
C13 C -0.1324(3) 0.6507(2) 0.69857(13) 0.0276(5) Uani 1 1 d . . .
C14 C -0.0094(3) 0.5769(2) 0.70233(12) 0.0246(5) Uani 1 1 d . . .
C15 C 0.0562(3) 0.3423(2) 0.60777(13) 0.0266(5) Uani 1 1 d . . .
H15A H 0.1035 0.3020 0.5713 0.032 Uiso 1 1 calc R . .
H15B H 0.0054 0.4077 0.5893 0.032 Uiso 1 1 calc R . .
C16 C -0.0635(3) 0.2653(2) 0.62948(13) 0.0236(5) Uani 1 1 d . . .
C17 C -0.1622(3) 0.1937(2) 0.58315(13) 0.0281(6) Uani 1 1 d . . .
H17 H -0.1482 0.1857 0.5370 0.034 Uiso 1 1 calc R . .
C18 C -0.2813(3) 0.1340(2) 0.60516(14) 0.0294(6) Uani 1 1 d . . .
H18 H -0.3504 0.0847 0.5742 0.035 Uiso 1 1 calc R . .
C19 C -0.2986(3) 0.1469(2) 0.67281(14) 0.0317(6) Uani 1 1 d . . .
H19 H -0.3809 0.1078 0.6888 0.038 Uiso 1 1 calc R . .
C20 C -0.1943(3) 0.2174(2) 0.71666(14) 0.0298(6) Uani 1 1 d . . .
H20 H -0.2046 0.2247 0.7633 0.036 Uiso 1 1 calc R . .
C21 C 0.1958(4) -0.0166(2) 0.78666(14) 0.0322(6) Uani 1 1 d . . .
C22 C 0.0271(4) 0.0062(3) 0.79356(19) 0.0468(8) Uani 1 1 d . . .
H22A H -0.0032 -0.0312 0.8316 0.056 Uiso 1 1 calc R . .
H22B H -0.0397 -0.0231 0.7519 0.056 Uiso 1 1 calc R . .
H22C H 0.0165 0.0873 0.8016 0.056 Uiso 1 1 calc R . .
C23 C 0.3025(5) 0.0369(3) 0.84958(16) 0.0531(9) Uani 1 1 d . . .
H23A H 0.2874 0.1177 0.8554 0.064 Uiso 1 1 calc R . .
H23B H 0.4104 0.0250 0.8440 0.064 Uiso 1 1 calc R . .
H23C H 0.2780 0.0020 0.8894 0.064 Uiso 1 1 calc R . .
C24 C 0.2115(4) -0.1438(3) 0.78357(17) 0.0419(7) Uani 1 1 d . . .
H24A H 0.3188 -0.1607 0.7798 0.050 Uiso 1 1 calc R . .
H24B H 0.1434 -0.1803 0.7442 0.050 Uiso 1 1 calc R . .
H24C H 0.1824 -0.1718 0.8247 0.050 Uiso 1 1 calc R . .
C25 C 0.4326(4) -0.1577(3) 0.57082(16) 0.0390(7) Uani 1 1 d . . .
H25A H 0.5207 -0.1395 0.6065 0.047 Uiso 1 1 calc R . .
H25B H 0.4694 -0.1911 0.5301 0.047 Uiso 1 1 calc R . .
H25C H 0.3601 -0.2113 0.5859 0.047 Uiso 1 1 calc R . .
C26 C -0.1035(4) 0.9022(3) 0.56174(16) 0.0386(7) Uani 1 1 d . . .
H26A H -0.2131 0.8973 0.5672 0.046 Uiso 1 1 calc R . .
H26B H -0.0897 0.9467 0.5241 0.046 Uiso 1 1 calc R . .
H26C H -0.0430 0.9383 0.6033 0.046 Uiso 1 1 calc R . .
C27 C -0.2491(3) 0.6480(3) 0.74857(15) 0.0336(6) Uani 1 1 d . . .
C28 C -0.3744(5) 0.7328(4) 0.7355(2) 0.0597(11) Uani 1 1 d . . .
H28A H -0.3262 0.8090 0.7403 0.072 Uiso 1 1 calc R . .
H28B H -0.4472 0.7275 0.7682 0.072 Uiso 1 1 calc R . .
H28C H -0.4299 0.7159 0.6896 0.072 Uiso 1 1 calc R . .
C29 C -0.1670(4) 0.6768(3) 0.82129(15) 0.0405(7) Uani 1 1 d . . .
H29A H -0.0904 0.6212 0.8322 0.049 Uiso 1 1 calc R . .
H29B H -0.2432 0.6758 0.8527 0.049 Uiso 1 1 calc R . .
H29C H -0.1151 0.7517 0.8253 0.049 Uiso 1 1 calc R . .
C30 C -0.3306(4) 0.5300(3) 0.74141(17) 0.0413(7) Uani 1 1 d . . .
H30A H -0.3743 0.5096 0.6941 0.050 Uiso 1 1 calc R . .
H30B H -0.4136 0.5302 0.7695 0.050 Uiso 1 1 calc R . .
H30C H -0.2557 0.4753 0.7560 0.050 Uiso 1 1 calc R . .
C31 C 0.2992(3) 0.5556(2) 0.84465(14) 0.0310(6) Uani 1 1 d . . .
H31 H 0.2153 0.5985 0.8284 0.037 Uiso 1 1 calc R . .
C32 C 0.4145(3) 0.6083(2) 0.89178(15) 0.0335(6) Uani 1 1 d . . .
H32 H 0.4086 0.6854 0.9066 0.040 Uiso 1 1 calc R . .
C33 C 0.5412(3) 0.5489(2) 0.91818(13) 0.0303(6) Uani 1 1 d . . .
C34 C 0.5398(3) 0.4350(3) 0.89223(14) 0.0324(6) Uani 1 1 d . . .
H34 H 0.6225 0.3900 0.9071 0.039 Uiso 1 1 calc R . .
C35 C 0.4191(3) 0.3894(2) 0.84565(14) 0.0299(6) Uani 1 1 d . . .
H35 H 0.4208 0.3121 0.8302 0.036 Uiso 1 1 calc R . .
C36 C 0.6565(4) 0.7126(3) 0.99231(17) 0.0481(8) Uani 1 1 d . . .
H36A H 0.6756 0.7627 0.9579 0.058 Uiso 1 1 calc R . .
H36B H 0.7373 0.7271 1.0314 0.058 Uiso 1 1 calc R . .
H36C H 0.5555 0.7264 1.0064 0.058 Uiso 1 1 calc R . .
C37 C 0.7951(4) 0.5353(3) 0.98377(17) 0.0472(8) Uani 1 1 d . . .
H37A H 0.7664 0.4692 1.0059 0.057 Uiso 1 1 calc R . .
H37B H 0.8703 0.5843 1.0150 0.057 Uiso 1 1 calc R . .
H37C H 0.8409 0.5111 0.9434 0.057 Uiso 1 1 calc R . .
C38 C -0.1131(7) 0.1271(5) 0.9506(3) 0.0828(15) Uani 1 1 d U . .
C39 C 0.4207(10) 0.4425(8) 0.4695(4) 0.063(2) Uani 0.50 1 d PD . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 Cr1 O1 178.84(8) .
O2 Cr1 N2 92.86(9) .
O1 Cr1 N2 87.15(9) .
O2 Cr1 N3 90.78(9) .
O1 Cr1 N3 89.16(9) .
N2 Cr1 N3 175.52(9) .
O2 Cr1 N1 87.62(8) .
O1 Cr1 N1 91.23(8) .
N2 Cr1 N1 80.69(9) .
N3 Cr1 N1 96.86(9) .
O2 Cr1 Cl1 90.09(6) .
O1 Cr1 Cl1 91.07(6) .
N2 Cr1 Cl1 93.49(7) .
N3 Cr1 Cl1 89.12(7) .
N1 Cr1 Cl1 173.62(6) .
C39 Cl6 C39 69.5(5) 2_666
C1 O1 Cr1 129.32(17) .
C14 O2 Cr1 134.26(17) .
C4 O3 C25 116.2(2) .
C11 O4 C26 117.0(2) .
C7 N1 C15 109.9(2) .
C7 N1 C8 107.2(2) .
C15 N1 C8 109.9(2) .
C7 N1 Cr1 109.01(16) .
C15 N1 Cr1 110.38(15) .
C8 N1 Cr1 110.37(16) .
C16 N2 C20 118.7(2) .
C16 N2 Cr1 115.81(17) .
C20 N2 Cr1 124.77(18) .
C31 N3 C35 115.4(2) .
C31 N3 Cr1 121.90(19) .
C35 N3 Cr1 121.92(18) .
C33 N4 C36 121.4(3) .
C33 N4 C37 120.6(3) .
C36 N4 C37 117.8(3) .
O1 C1 C6 119.2(2) .
O1 C1 C2 121.8(2) .
C6 C1 C2 118.9(2) .
C3 C2 C1 117.9(2) .
C3 C2 C21 120.7(2) .
C1 C2 C21 121.3(2) .
C4 C3 C2 121.8(3) .
C4 C3 H3 119.1 .
C2 C3 H3 119.1 .
C5 C4 C3 120.4(3) .
C5 C4 O3 116.1(3) .
C3 C4 O3 123.5(3) .
C4 C5 C6 119.3(3) .
C4 C5 H5 120.3 .
C6 C5 H5 120.3 .
C5 C6 C1 121.5(3) .
C5 C6 C7 119.4(2) .
C1 C6 C7 118.9(2) .
N1 C7 C6 114.0(2) .
N1 C7 H7A 108.7 .
C6 C7 H7A 108.7 .
N1 C7 H7B 108.7 .
C6 C7 H7B 108.7 .
H7A C7 H7B 107.6 .
N1 C8 C9 113.5(2) .
N1 C8 H8A 108.9 .
C9 C8 H8A 108.9 .
N1 C8 H8B 108.9 .
C9 C8 H8B 108.9 .
H8A C8 H8B 107.7 .
C10 C9 C14 121.2(3) .
C10 C9 C8 119.3(2) .
C14 C9 C8 119.6(2) .
C11 C10 C9 119.8(3) .
C11 C10 H10 120.1 .
C9 C10 H10 120.1 .
C10 C11 C12 119.9(3) .
C10 C11 O4 116.7(3) .
C12 C11 O4 123.4(3) .
C11 C12 C13 122.0(3) .
C11 C12 H12 119.0 .
C13 C12 H12 119.0 .
C12 C13 C14 118.1(2) .
C12 C13 C27 121.7(3) .
C14 C13 C27 120.2(2) .
O2 C14 C9 120.7(2) .
O2 C14 C13 120.3(2) .
C9 C14 C13 118.9(2) .
N1 C15 C16 112.5(2) .
N1 C15 H15A 109.1 .
C16 C15 H15A 109.1 .
N1 C15 H15B 109.1 .
C16 C15 H15B 109.1 .
H15A C15 H15B 107.8 .
N2 C16 C17 121.8(2) .
N2 C16 C15 116.3(2) .
C17 C16 C15 121.7(2) .
C18 C17 C16 119.0(2) .
C18 C17 H17 120.5 .
C16 C17 H17 120.5 .
C17 C18 C19 119.3(3) .
C17 C18 H18 120.4 .
C19 C18 H18 120.4 .
C20 C19 C18 118.9(3) .
C20 C19 H19 120.5 .
C18 C19 H19 120.5 .
N2 C20 C19 122.2(3) .
N2 C20 H20 118.9 .
C19 C20 H20 118.9 .
C24 C21 C22 107.7(3) .
C24 C21 C23 107.6(3) .
C22 C21 C23 109.8(3) .
C24 C21 C2 112.5(2) .
C22 C21 C2 109.4(2) .
C23 C21 C2 109.9(3) .
C21 C22 H22A 109.5 .
C21 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C21 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C21 C23 H23A 109.5 .
C21 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C21 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C21 C24 H24A 109.5 .
C21 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C21 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
O3 C25 H25A 109.5 .
O3 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
O3 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
O4 C26 H26A 109.5 .
O4 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
O4 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C13 C27 C28 112.2(2) .
C13 C27 C29 110.3(2) .
C28 C27 C29 107.5(3) .
C13 C27 C30 109.1(2) .
C28 C27 C30 107.5(3) .
C29 C27 C30 110.1(2) .
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 .
C27 C29 H29A 109.5 .
C27 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C27 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C27 C30 H30A 109.5 .
C27 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C27 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
N3 C31 C32 124.1(3) .
N3 C31 H31 117.9 .
C32 C31 H31 117.9 .
C31 C32 C33 120.6(3) .
C31 C32 H32 119.7 .
C33 C32 H32 119.7 .
N4 C33 C32 123.0(3) .
N4 C33 C34 121.7(3) .
C32 C33 C34 115.3(2) .
C35 C34 C33 120.1(3) .
C35 C34 H34 120.0 .
C33 C34 H34 120.0 .
N3 C35 C34 124.6(3) .
N3 C35 H35 117.7 .
C34 C35 H35 117.7 .
N4 C36 H36A 109.5 .
N4 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
N4 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
N4 C37 H37A 109.5 .
N4 C37 H37B 109.5 .
H37A C37 H37B 109.5 .
N4 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
Cl2 C38 Cl5 97.6(6) .
Cl5 C38 Cl4 110.5(6) .
Cl2 C38 Cl3 114.8(4) .
Cl4 C38 Cl3 115.3(4) .
Cl6 C39 Cl6 110.5(5) 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 O2 1.926(2) .
Cr1 O1 1.946(2) .
Cr1 N2 2.088(2) .
Cr1 N3 2.100(2) .
Cr1 N1 2.129(2) .
Cr1 Cl1 2.3386(11) .
Cl2 C38 1.686(7) .
Cl3 C38 1.738(9) .
Cl4 C38 1.731(7) .
Cl5 C38 1.703(14) .
Cl6 C39 1.479(10) 2_666
Cl6 C39 2.090(8) .
O1 C1 1.336(3) .
O2 C14 1.332(3) .
O3 C4 1.396(3) .
O3 C25 1.401(4) .
O4 C11 1.395(3) .
O4 C26 1.397(4) .
N1 C7 1.488(3) .
N1 C15 1.500(3) .
N1 C8 1.500(3) .
N2 C16 1.347(3) .
N2 C20 1.351(3) .
N3 C31 1.350(4) .
N3 C35 1.354(4) .
N4 C33 1.352(4) .
N4 C36 1.451(4) .
N4 C37 1.456(4) .
C1 C6 1.409(4) .
C1 C2 1.419(4) .
C2 C3 1.401(4) .
C2 C21 1.542(4) .
C3 C4 1.389(4) .
C3 H3 0.9500 .
C4 C5 1.373(4) .
C5 C6 1.391(4) .
C5 H5 0.9500 .
C6 C7 1.503(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.501(4) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.396(4) .
C9 C14 1.407(4) .
C10 C11 1.374(4) .
C10 H10 0.9500 .
C11 C12 1.387(4) .
C12 C13 1.402(4) .
C12 H12 0.9500 .
C13 C14 1.417(4) .
C13 C27 1.531(4) .
C15 C16 1.501(4) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.387(4) .
C17 C18 1.384(4) .
C17 H17 0.9500 .
C18 C19 1.385(4) .
C18 H18 0.9500 .
C19 C20 1.380(4) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C24 1.530(4) .
C21 C22 1.535(5) .
C21 C23 1.537(4) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.535(4) .
C27 C29 1.540(4) .
C27 C30 1.540(4) .
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 1.375(4) .
C31 H31 0.9500 .
C32 C33 1.409(4) .
C32 H32 0.9500 .
C33 C34 1.414(4) .
C34 C35 1.370(4) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C39 Cl6 1.479(10) 2_666
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_4
N2 Cr1 O1 C1 57.4(2) . .
N3 Cr1 O1 C1 -120.1(2) . .
N1 Cr1 O1 C1 -23.2(2) . .
Cl1 Cr1 O1 C1 150.8(2) . .
N2 Cr1 O2 C14 -75.4(2) . .
N3 Cr1 O2 C14 102.0(2) . .
N1 Cr1 O2 C14 5.1(2) . .
Cl1 Cr1 O2 C14 -168.9(2) . .
O2 Cr1 N1 C7 155.46(17) . .
O1 Cr1 N1 C7 -24.35(17) . .
N2 Cr1 N1 C7 -111.26(17) . .
N3 Cr1 N1 C7 64.95(17) . .
O2 Cr1 N1 C15 -83.78(17) . .
O1 Cr1 N1 C15 96.41(17) . .
N2 Cr1 N1 C15 9.51(17) . .
N3 Cr1 N1 C15 -174.28(17) . .
O2 Cr1 N1 C8 37.93(17) . .
O1 Cr1 N1 C8 -141.88(17) . .
N2 Cr1 N1 C8 131.22(18) . .
N3 Cr1 N1 C8 -52.57(17) . .
O2 Cr1 N2 C16 90.35(19) . .
O1 Cr1 N2 C16 -88.49(19) . .
N1 Cr1 N2 C16 3.23(19) . .
Cl1 Cr1 N2 C16 -179.39(18) . .
O2 Cr1 N2 C20 -99.5(2) . .
O1 Cr1 N2 C20 81.7(2) . .
N1 Cr1 N2 C20 173.4(2) . .
Cl1 Cr1 N2 C20 -9.2(2) . .
O2 Cr1 N3 C31 10.4(2) . .
O1 Cr1 N3 C31 -170.7(2) . .
N1 Cr1 N3 C31 98.1(2) . .
Cl1 Cr1 N3 C31 -79.7(2) . .
O2 Cr1 N3 C35 179.9(2) . .
O1 Cr1 N3 C35 -1.3(2) . .
N1 Cr1 N3 C35 -92.4(2) . .
Cl1 Cr1 N3 C35 89.8(2) . .
Cr1 O1 C1 C6 34.6(3) . .
Cr1 O1 C1 C2 -148.4(2) . .
O1 C1 C2 C3 179.2(2) . .
C6 C1 C2 C3 -3.8(4) . .
O1 C1 C2 C21 -1.3(4) . .
C6 C1 C2 C21 175.7(2) . .
C1 C2 C3 C4 0.1(4) . .
C21 C2 C3 C4 -179.3(3) . .
C2 C3 C4 C5 2.0(4) . .
C2 C3 C4 O3 -178.5(3) . .
C25 O3 C4 C5 146.4(3) . .
C25 O3 C4 C3 -33.2(4) . .
C3 C4 C5 C6 -0.2(4) . .
O3 C4 C5 C6 -179.8(2) . .
C4 C5 C6 C1 -3.7(4) . .
C4 C5 C6 C7 170.8(2) . .
O1 C1 C6 C5 -177.3(2) . .
C2 C1 C6 C5 5.7(4) . .
O1 C1 C6 C7 8.2(4) . .
C2 C1 C6 C7 -168.9(2) . .
C15 N1 C7 C6 -56.8(3) . .
C8 N1 C7 C6 -176.2(2) . .
Cr1 N1 C7 C6 64.3(2) . .
C5 C6 C7 N1 122.7(3) . .
C1 C6 C7 N1 -62.7(3) . .
C7 N1 C8 C9 173.5(2) . .
C15 N1 C8 C9 54.1(3) . .
Cr1 N1 C8 C9 -67.9(2) . .
N1 C8 C9 C10 -130.3(3) . .
N1 C8 C9 C14 50.6(3) . .
C14 C9 C10 C11 2.2(4) . .
C8 C9 C10 C11 -176.9(3) . .
C9 C10 C11 C12 -2.0(5) . .
C9 C10 C11 O4 -179.0(3) . .
C26 O4 C11 C10 -146.0(3) . .
C26 O4 C11 C12 37.1(5) . .
C10 C11 C12 C13 0.3(5) . .
O4 C11 C12 C13 177.1(3) . .
C11 C12 C13 C14 1.2(4) . .
C11 C12 C13 C27 -178.2(3) . .
Cr1 O2 C14 C9 -25.2(4) . .
Cr1 O2 C14 C13 155.3(2) . .
C10 C9 C14 O2 179.8(2) . .
C8 C9 C14 O2 -1.1(4) . .
C10 C9 C14 C13 -0.7(4) . .
C8 C9 C14 C13 178.4(2) . .
C12 C13 C14 O2 178.6(3) . .
C27 C13 C14 O2 -2.0(4) . .
C12 C13 C14 C9 -1.0(4) . .
C27 C13 C14 C9 178.5(2) . .
C7 N1 C15 C16 100.4(2) . .
C8 N1 C15 C16 -141.8(2) . .
Cr1 N1 C15 C16 -19.8(3) . .
C20 N2 C16 C17 -1.2(4) . .
Cr1 N2 C16 C17 169.6(2) . .
C20 N2 C16 C15 173.4(2) . .
Cr1 N2 C16 C15 -15.8(3) . .
N1 C15 C16 N2 23.9(3) . .
N1 C15 C16 C17 -161.5(2) . .
N2 C16 C17 C18 1.5(4) . .
C15 C16 C17 C18 -172.8(3) . .
C16 C17 C18 C19 -0.3(4) . .
C17 C18 C19 C20 -1.3(4) . .
C16 N2 C20 C19 -0.4(4) . .
Cr1 N2 C20 C19 -170.3(2) . .
C18 C19 C20 N2 1.7(4) . .
C3 C2 C21 C24 2.9(4) . .
C1 C2 C21 C24 -176.5(3) . .
C3 C2 C21 C22 -116.7(3) . .
C1 C2 C21 C22 63.9(3) . .
C3 C2 C21 C23 122.8(3) . .
C1 C2 C21 C23 -56.6(4) . .
C12 C13 C27 C28 0.3(4) . .
C14 C13 C27 C28 -179.2(3) . .
C12 C13 C27 C29 -119.6(3) . .
C14 C13 C27 C29 61.0(3) . .
C12 C13 C27 C30 119.4(3) . .
C14 C13 C27 C30 -60.1(3) . .
C35 N3 C31 C32 0.8(4) . .
Cr1 N3 C31 C32 170.8(2) . .
N3 C31 C32 C33 -0.5(4) . .
C36 N4 C33 C32 2.6(4) . .
C37 N4 C33 C32 -172.3(3) . .
C36 N4 C33 C34 -178.2(3) . .
C37 N4 C33 C34 6.9(4) . .
C31 C32 C33 N4 179.9(3) . .
C31 C32 C33 C34 0.6(4) . .
N4 C33 C34 C35 179.6(3) . .
C32 C33 C34 C35 -1.2(4) . .
C31 N3 C35 C34 -1.3(4) . .
Cr1 N3 C35 C34 -171.4(2) . .
C33 C34 C35 N3 1.6(4) . .
C39 Cl6 C39 Cl6 0.003(1) 2_666 2_666
