#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/13/4321392.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_4321392
loop_
_publ_author_name
'Masahiko Inamo'
'Hideyuki Nakaba'
'Kiyohiko Nakajima'
'Mikio Hoshino'
_publ_contact_author_address
;
Department of Chemistry, Aichi University of Education,
Igaya, Kariya 448-8542, JAPAN
;
_publ_contact_author_email       minamo@auecc.aichi-edu.ac.jp
_publ_contact_author_fax         '+81 566 26 2636'
_publ_contact_author_name        'Masahiko Inamo'
_publ_contact_author_phone       '+81 566 26 2636'
_publ_section_title
;
 Laser Photolysis of Chromium(III) Porphyrins with Axial Pyridines in
 Dichloromethane and Toluene Solutions. Novel Effects of a Hydrogen Bond
 in the Ligand Exchange Reaction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4417
_journal_page_last               4423
_journal_paper_doi               10.1021/ic0002059
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C56 H44 Cl Cr N6 O '
_chemical_formula_sum            'C56 H44 Cl Cr N6 O'
_chemical_formula_weight         904.45
_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'
_audit_creation_date             'Fri Oct  8 16:15:11 1999'
_audit_creation_method           'by teXsan'
_audit_update_record
;
99-12-28 text and data added by Kiyohiko Nakajima
;
_cell_angle_alpha                90.104(8)
_cell_angle_beta                 105.424(5)
_cell_angle_gamma                89.935(7)
_cell_formula_units_Z            2
_cell_length_a                   11.7727(5)
_cell_length_b                   19.277(2)
_cell_length_c                   10.3870(3)
_cell_measurement_reflns_used    9291
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.0
_cell_volume                     2272.3(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.8898
_diffrn_measured_fraction_theta_max 0.8898
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12794
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.043
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     586
_refine_ls_number_reflns         7119
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.2607
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00123|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                7119
_reflns_number_total             9258
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic0002059.cif
_cod_data_source_block           crmepy1
_cod_original_cell_volume        2272.4(3)
_cod_original_formula_sum        'C56 H44 Cl Cr N6 O '
_cod_database_code               4321392
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr(1) Cr 0.68364(3) 0.24370(2) 0.70263(4) 0.02325(10) Uani 1.00 d . . .
Cl(1) Cl 0.55469(6) 0.23973(3) 0.49166(7) 0.0346(2) Uani 1.00 d . . .
O(1) O 0.7985(2) 0.24491(10) 0.8904(2) 0.0329(5) Uani 1.00 d . . .
N(1) N 0.6173(2) 0.1527(1) 0.7532(2) 0.0266(5) Uani 1.00 d . . .
N(2) N 0.8070(2) 0.1895(1) 0.6391(2) 0.0280(5) Uani 1.00 d . . .
N(3) N 0.7569(2) 0.3354(1) 0.6631(2) 0.0267(5) Uani 1.00 d . . .
N(4) N 0.5677(2) 0.2987(1) 0.7772(2) 0.0294(5) Uani 1.00 d . . .
N(5) N 0.8223(2) 0.3659(1) 1.0356(3) 0.0432(7) Uani 1.00 d . . .
N(6) N 0.7925(3) 0.1420(2) 1.0758(3) 0.0581(9) Uani 1.00 d . . .
C(1) C 0.5285(2) 0.1460(1) 0.8167(3) 0.0302(6) Uani 1.00 d . . .
C(2) C 0.5075(2) 0.0726(1) 0.8334(3) 0.0338(7) Uani 1.00 d . . .
C(3) C 0.5818(2) 0.0366(1) 0.7791(3) 0.0329(7) Uani 1.00 d . . .
C(4) C 0.6498(2) 0.0864(1) 0.7267(3) 0.0290(6) Uani 1.00 d . . .
C(5) C 0.7398(2) 0.0696(1) 0.6658(3) 0.0281(6) Uani 1.00 d . . .
C(6) C 0.8153(2) 0.1181(1) 0.6300(3) 0.0281(6) Uani 1.00 d . . .
C(7) C 0.9127(2) 0.1010(1) 0.5751(3) 0.0337(7) Uani 1.00 d . . .
C(8) C 0.9634(2) 0.1617(1) 0.5533(3) 0.0341(7) Uani 1.00 d . . .
C(9) C 0.8965(2) 0.2168(1) 0.5906(3) 0.0289(6) Uani 1.00 d . . .
C(10) C 0.9171(2) 0.2881(1) 0.5746(3) 0.0287(6) Uani 1.00 d . . .
C(11) C 0.8483(2) 0.3423(1) 0.6040(3) 0.0279(6) Uani 1.00 d . . .
C(12) C 0.8645(2) 0.4152(1) 0.5781(3) 0.0309(6) Uani 1.00 d . . .
C(13) C 0.7839(2) 0.4513(1) 0.6228(3) 0.0322(6) Uani 1.00 d . . .
C(14) C 0.7161(2) 0.4017(1) 0.6769(3) 0.0294(6) Uani 1.00 d . . .
C(15) C 0.6250(2) 0.4186(1) 0.7350(3) 0.0312(6) Uani 1.00 d . . .
C(16) C 0.5581(2) 0.3703(1) 0.7837(3) 0.0303(6) Uani 1.00 d . . .
C(17) C 0.4693(3) 0.3878(1) 0.8506(3) 0.0377(7) Uani 1.00 d . . .
C(18) C 0.4252(2) 0.3272(1) 0.8837(3) 0.0384(7) Uani 1.00 d . . .
C(19) C 0.4860(2) 0.2712(1) 0.8373(3) 0.0326(7) Uani 1.00 d . . .
C(20) C 0.4664(2) 0.2002(1) 0.8546(3) 0.0304(6) Uani 1.00 d . . .
C(21) C 0.7551(2) -0.0055(1) 0.6362(3) 0.0294(6) Uani 1.00 d . . .
C(22) C 0.6657(2) -0.0405(1) 0.5438(3) 0.0362(7) Uani 1.00 d . . .
C(23) C 0.6758(3) -0.1103(1) 0.5130(3) 0.0400(8) Uani 1.00 d . . .
C(24) C 0.7783(3) -0.1453(1) 0.5751(3) 0.0423(8) Uani 1.00 d . . .
C(25) C 0.8705(3) -0.1116(1) 0.6663(3) 0.0390(7) Uani 1.00 d . . .
C(26) C 0.8582(2) -0.0419(1) 0.6975(3) 0.0345(7) Uani 1.00 d . . .
C(27) C 1.0200(2) 0.3079(1) 0.5216(3) 0.0304(6) Uani 1.00 d . . .
C(28) C 1.0142(3) 0.3016(2) 0.3868(3) 0.0506(9) Uani 1.00 d . . .
C(29) C 1.1129(3) 0.3202(2) 0.3416(3) 0.058(1) Uani 1.00 d . . .
C(30) C 1.2155(3) 0.3437(2) 0.4288(4) 0.0505(9) Uani 1.00 d . . .
C(31) C 1.2189(3) 0.3503(2) 0.5591(4) 0.066(1) Uani 1.00 d . . .
C(32) C 1.1221(3) 0.3325(2) 0.6067(3) 0.0491(9) Uani 1.00 d . . .
C(33) C 0.5992(2) 0.4946(1) 0.7466(3) 0.0307(6) Uani 1.00 d . . .
C(34) C 0.4971(2) 0.5250(1) 0.6657(3) 0.0337(7) Uani 1.00 d . . .
C(35) C 0.4773(2) 0.5962(1) 0.6733(3) 0.0376(7) Uani 1.00 d . . .
C(36) C 0.5566(3) 0.6370(1) 0.7623(3) 0.0385(7) Uani 1.00 d . . .
C(37) C 0.6580(3) 0.6076(1) 0.8448(3) 0.0379(7) Uani 1.00 d . . .
C(38) C 0.6796(2) 0.5365(1) 0.8370(3) 0.0346(7) Uani 1.00 d . . .
C(39) C 0.3651(2) 0.1838(1) 0.9141(3) 0.0333(7) Uani 1.00 d . . .
C(40) C 0.2498(3) 0.1879(2) 0.8369(3) 0.0514(9) Uani 1.00 d . . .
C(41) C 0.1554(3) 0.1797(2) 0.8934(4) 0.060(1) Uani 1.00 d . . .
C(42) C 0.1777(3) 0.1659(2) 1.0286(4) 0.0533(9) Uani 1.00 d . . .
C(43) C 0.2912(3) 0.1602(2) 1.1051(4) 0.060(1) Uani 1.00 d . . .
C(44) C 0.3853(3) 0.1688(2) 1.0483(3) 0.0509(9) Uani 1.00 d . . .
C(45) C 0.7496(3) 0.3906(2) 1.1055(4) 0.0524(9) Uani 1.00 d . . .
C(46) C 0.7761(3) 0.4464(2) 1.1906(4) 0.0532(9) Uani 1.00 d . . .
C(47) C 0.8837(3) 0.4789(2) 1.2065(4) 0.058(1) Uani 1.00 d . . .
C(48) C 0.9599(3) 0.4550(2) 1.1365(3) 0.0479(9) Uani 1.00 d . . .
C(49) C 0.9268(3) 0.3985(2) 1.0500(3) 0.0393(7) Uani 1.00 d . . .
C(50) C 1.0046(3) 0.3700(2) 0.9691(3) 0.0486(9) Uani 1.00 d . . .
C(51) C 0.8313(4) 0.0758(2) 1.0503(6) 0.119(2) Uani 1.00 d . . .
C(52) C 0.8128(6) 0.0193(3) 1.1314(9) 0.167(3) Uani 1.00 d . . .
C(53) C 0.7628(6) 0.0416(6) 1.2232(7) 0.199(4) Uani 1.00 d . . .
C(54) C 0.7215(6) 0.0955(7) 1.2668(6) 0.216(4) Uani 1.00 d . . .
C(55) C 0.7421(4) 0.1502(3) 1.1725(4) 0.093(2) Uani 1.00 d . . .
C(56) C 0.7070(5) 0.2127(5) 1.1991(6) 0.134(3) Uani 1.00 d . . .
H(1) H 0.4517 0.0536 0.8748 0.0405 Uiso 1.00 calc . . .
H(2) H 0.5883 -0.0125 0.7760 0.0395 Uiso 1.00 calc . . .
H(3) H 0.9369 0.0558 0.5574 0.0404 Uiso 1.00 calc . . .
H(4) H 1.0305 0.1667 0.5197 0.0409 Uiso 1.00 calc . . .
H(5) H 0.9210 0.4340 0.5375 0.0371 Uiso 1.00 calc . . .
H(6) H 0.7735 0.5002 0.6193 0.0386 Uiso 1.00 calc . . .
H(7) H 0.4458 0.4332 0.8684 0.0452 Uiso 1.00 calc . . .
H(8) H 0.3654 0.3225 0.9289 0.0460 Uiso 1.00 calc . . .
H(9) H 0.5958 -0.0161 0.5007 0.0435 Uiso 1.00 calc . . .
H(10) H 0.6135 -0.1334 0.4505 0.0480 Uiso 1.00 calc . . .
H(11) H 0.7861 -0.1930 0.5555 0.0508 Uiso 1.00 calc . . .
H(12) H 0.9412 -0.1359 0.7069 0.0468 Uiso 1.00 calc . . .
H(13) H 0.9203 -0.0191 0.7607 0.0414 Uiso 1.00 calc . . .
H(14) H 0.9445 0.2849 0.3256 0.0608 Uiso 1.00 calc . . .
H(15) H 1.1086 0.3164 0.2492 0.0701 Uiso 1.00 calc . . .
H(16) H 1.2822 0.3550 0.3978 0.0606 Uiso 1.00 calc . . .
H(17) H 1.2884 0.3674 0.6199 0.0788 Uiso 1.00 calc . . .
H(18) H 1.1272 0.3375 0.6990 0.0589 Uiso 1.00 calc . . .
H(19) H 0.4408 0.4970 0.6053 0.0404 Uiso 1.00 calc . . .
H(20) H 0.4086 0.6165 0.6165 0.0451 Uiso 1.00 calc . . .
H(21) H 0.5423 0.6852 0.7676 0.0462 Uiso 1.00 calc . . .
H(22) H 0.7126 0.6359 0.9065 0.0455 Uiso 1.00 calc . . .
H(23) H 0.7491 0.5166 0.8932 0.0416 Uiso 1.00 calc . . .
H(24) H 0.2345 0.1965 0.7438 0.0617 Uiso 1.00 calc . . .
H(25) H 0.0766 0.1834 0.8395 0.0723 Uiso 1.00 calc . . .
H(26) H 0.1142 0.1605 1.0681 0.0639 Uiso 1.00 calc . . .
H(27) H 0.3063 0.1502 1.1977 0.0721 Uiso 1.00 calc . . .
H(28) H 0.4639 0.1643 1.1024 0.0611 Uiso 1.00 calc . . .
H(29) H 0.6759 0.3682 1.0953 0.0629 Uiso 1.00 calc . . .
H(30) H 0.7218 0.4622 1.2375 0.0638 Uiso 1.00 calc . . .
H(31) H 0.9047 0.5174 1.2653 0.0690 Uiso 1.00 calc . . .
H(32) H 1.0343 0.4767 1.1468 0.0575 Uiso 1.00 calc . . .
H(33) H 1.0236 0.3231 0.9935 0.0583 Uiso 1.00 calc . . .
H(34) H 0.9646 0.3724 0.8769 0.0583 Uiso 1.00 calc . . .
H(35) H 1.0750 0.3966 0.9859 0.0583 Uiso 1.00 calc . . .
H(36) H 0.8688 0.0687 0.9809 0.1428 Uiso 1.00 calc . . .
H(37) H 0.8337 -0.0275 1.1206 0.2005 Uiso 1.00 calc . . .
H(38) H 0.7543 0.0032 1.2771 0.2393 Uiso 1.00 calc . . .
H(39) H 0.6870 0.0998 1.3394 0.2588 Uiso 1.00 calc . . .
H(40) H 0.7728 0.2431 1.2221 0.1606 Uiso 1.00 calc . . .
H(41) H 0.6507 0.2301 1.1226 0.1606 Uiso 1.00 calc . . .
H(42) H 0.6722 0.2098 1.2716 0.1606 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cr Cr 0.321 0.624
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl(1) Cr(1) O(1) 178.75(6) . 1_555 1_555 yes
Cl(1) Cr(1) N(1) 90.94(6) . 1_555 1_555 yes
Cl(1) Cr(1) N(2) 91.23(6) . 1_555 1_555 yes
Cl(1) Cr(1) N(3) 92.46(6) . 1_555 1_555 yes
Cl(1) Cr(1) N(4) 92.27(7) . 1_555 1_555 yes
O(1) Cr(1) N(1) 88.00(8) . 1_555 1_555 yes
O(1) Cr(1) N(2) 88.11(8) . 1_555 1_555 yes
O(1) Cr(1) N(3) 88.60(8) . 1_555 1_555 yes
O(1) Cr(1) N(4) 88.40(8) . 1_555 1_555 yes
N(1) Cr(1) N(2) 89.90(8) . 1_555 1_555 yes
N(1) Cr(1) N(3) 176.60(8) . 1_555 1_555 yes
N(1) Cr(1) N(4) 90.43(8) . 1_555 1_555 yes
N(2) Cr(1) N(3) 90.14(8) . 1_555 1_555 yes
N(2) Cr(1) N(4) 176.48(9) . 1_555 1_555 yes
N(3) Cr(1) N(4) 89.33(8) . 1_555 1_555 yes
Cr(1) N(1) C(1) 126.4(2) . 1_555 1_555 no
Cr(1) N(1) C(4) 126.6(2) . 1_555 1_555 no
C(1) N(1) C(4) 106.9(2) . 1_555 1_555 no
Cr(1) N(2) C(6) 126.9(2) . 1_555 1_555 no
Cr(1) N(2) C(9) 126.8(2) . 1_555 1_555 no
C(6) N(2) C(9) 106.3(2) . 1_555 1_555 no
Cr(1) N(3) C(11) 126.2(2) . 1_555 1_555 no
Cr(1) N(3) C(14) 126.7(2) . 1_555 1_555 no
C(11) N(3) C(14) 106.8(2) . 1_555 1_555 no
Cr(1) N(4) C(16) 127.3(2) . 1_555 1_555 no
Cr(1) N(4) C(19) 126.1(2) . 1_555 1_555 no
C(16) N(4) C(19) 106.5(2) . 1_555 1_555 no
C(45) N(5) C(49) 117.8(3) . 1_555 1_555 no
C(51) N(6) C(55) 119.4(5) . 1_555 1_555 no
N(1) C(1) C(2) 109.0(2) . 1_555 1_555 no
N(1) C(1) C(20) 125.7(2) . 1_555 1_555 no
C(2) C(1) C(20) 125.3(2) . 1_555 1_555 no
C(1) C(2) C(3) 107.4(2) . 1_555 1_555 no
C(2) C(3) C(4) 107.4(2) . 1_555 1_555 no
N(1) C(4) C(3) 109.2(2) . 1_555 1_555 no
N(1) C(4) C(5) 125.6(2) . 1_555 1_555 no
C(3) C(4) C(5) 125.1(2) . 1_555 1_555 no
C(4) C(5) C(6) 124.8(2) . 1_555 1_555 no
C(4) C(5) C(21) 117.2(2) . 1_555 1_555 no
C(6) C(5) C(21) 118.0(2) . 1_555 1_555 no
N(2) C(6) C(5) 125.6(2) . 1_555 1_555 no
N(2) C(6) C(7) 109.2(2) . 1_555 1_555 no
C(5) C(6) C(7) 125.2(2) . 1_555 1_555 no
C(6) C(7) C(8) 107.4(2) . 1_555 1_555 no
C(7) C(8) C(9) 107.1(2) . 1_555 1_555 no
N(2) C(9) C(8) 109.9(2) . 1_555 1_555 no
N(2) C(9) C(10) 125.7(2) . 1_555 1_555 no
C(8) C(9) C(10) 124.3(2) . 1_555 1_555 no
C(9) C(10) C(11) 124.8(2) . 1_555 1_555 no
C(9) C(10) C(27) 118.0(2) . 1_555 1_555 no
C(11) C(10) C(27) 117.2(2) . 1_555 1_555 no
N(3) C(11) C(10) 126.0(2) . 1_555 1_555 no
N(3) C(11) C(12) 109.4(2) . 1_555 1_555 no
C(10) C(11) C(12) 124.6(2) . 1_555 1_555 no
C(11) C(12) C(13) 107.1(2) . 1_555 1_555 no
C(12) C(13) C(14) 107.6(2) . 1_555 1_555 no
N(3) C(14) C(13) 109.1(2) . 1_555 1_555 no
N(3) C(14) C(15) 125.7(2) . 1_555 1_555 no
C(13) C(14) C(15) 125.2(2) . 1_555 1_555 no
C(14) C(15) C(16) 124.8(2) . 1_555 1_555 no
C(14) C(15) C(33) 116.9(2) . 1_555 1_555 no
C(16) C(15) C(33) 118.3(2) . 1_555 1_555 no
N(4) C(16) C(15) 125.7(2) . 1_555 1_555 no
N(4) C(16) C(17) 109.5(2) . 1_555 1_555 no
C(15) C(16) C(17) 124.8(2) . 1_555 1_555 no
C(16) C(17) C(18) 107.3(2) . 1_555 1_555 no
C(17) C(18) C(19) 107.5(2) . 1_555 1_555 no
N(4) C(19) C(18) 109.2(2) . 1_555 1_555 no
N(4) C(19) C(20) 126.0(2) . 1_555 1_555 no
C(18) C(19) C(20) 124.7(2) . 1_555 1_555 no
C(1) C(20) C(19) 125.3(2) . 1_555 1_555 no
C(1) C(20) C(39) 119.2(2) . 1_555 1_555 no
C(19) C(20) C(39) 115.5(2) . 1_555 1_555 no
C(5) C(21) C(22) 119.8(2) . 1_555 1_555 no
C(5) C(21) C(26) 121.8(2) . 1_555 1_555 no
C(22) C(21) C(26) 118.4(2) . 1_555 1_555 no
C(21) C(22) C(23) 121.9(3) . 1_555 1_555 no
C(22) C(23) C(24) 118.7(3) . 1_555 1_555 no
C(23) C(24) C(25) 120.9(3) . 1_555 1_555 no
C(24) C(25) C(26) 119.7(3) . 1_555 1_555 no
C(21) C(26) C(25) 120.4(3) . 1_555 1_555 no
C(10) C(27) C(28) 121.2(2) . 1_555 1_555 no
C(10) C(27) C(32) 120.2(2) . 1_555 1_555 no
C(28) C(27) C(32) 118.6(2) . 1_555 1_555 no
C(27) C(28) C(29) 119.3(3) . 1_555 1_555 no
C(28) C(29) C(30) 121.4(3) . 1_555 1_555 no
C(29) C(30) C(31) 118.4(3) . 1_555 1_555 no
C(30) C(31) C(32) 121.4(3) . 1_555 1_555 no
C(27) C(32) C(31) 120.9(3) . 1_555 1_555 no
C(15) C(33) C(34) 121.2(2) . 1_555 1_555 no
C(15) C(33) C(38) 119.9(2) . 1_555 1_555 no
C(34) C(33) C(38) 118.8(2) . 1_555 1_555 no
C(33) C(34) C(35) 120.4(2) . 1_555 1_555 no
C(34) C(35) C(36) 120.4(3) . 1_555 1_555 no
C(35) C(36) C(37) 120.1(3) . 1_555 1_555 no
C(36) C(37) C(38) 120.1(3) . 1_555 1_555 no
C(33) C(38) C(37) 120.1(3) . 1_555 1_555 no
C(20) C(39) C(40) 120.6(2) . 1_555 1_555 no
C(20) C(39) C(44) 120.9(2) . 1_555 1_555 no
C(40) C(39) C(44) 118.4(3) . 1_555 1_555 no
C(39) C(40) C(41) 121.2(3) . 1_555 1_555 no
C(40) C(41) C(42) 119.4(3) . 1_555 1_555 no
C(41) C(42) C(43) 119.9(3) . 1_555 1_555 no
C(42) C(43) C(44) 120.5(3) . 1_555 1_555 no
C(39) C(44) C(43) 120.6(3) . 1_555 1_555 no
N(5) C(45) C(46) 123.6(3) . 1_555 1_555 no
C(45) C(46) C(47) 118.4(3) . 1_555 1_555 no
C(46) C(47) C(48) 119.4(3) . 1_555 1_555 no
C(47) C(48) C(49) 119.3(3) . 1_555 1_555 no
N(5) C(49) C(48) 121.5(3) . 1_555 1_555 no
N(5) C(49) C(50) 116.2(3) . 1_555 1_555 no
C(48) C(49) C(50) 122.3(3) . 1_555 1_555 no
N(6) C(51) C(52) 118.3(6) . 1_555 1_555 no
C(51) C(52) C(53) 110.3(8) . 1_555 1_555 no
C(52) C(53) C(54) 143(1) . 1_555 1_555 no
C(53) C(54) C(55) 101.4(6) . 1_555 1_555 no
N(6) C(55) C(54) 127.1(7) . 1_555 1_555 no
N(6) C(55) C(56) 119.9(6) . 1_555 1_555 no
C(54) C(55) C(56) 112.9(6) . 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr(1) Cl(1) 2.3114(7) . . yes
Cr(1) O(1) 2.056(2) . . yes
Cr(1) N(1) 2.046(2) . . yes
Cr(1) N(2) 2.035(2) . . yes
Cr(1) N(3) 2.057(2) . . yes
Cr(1) N(4) 2.035(2) . . yes
N(1) C(1) 1.382(3) . . no
N(1) C(4) 1.382(3) . . no
N(2) C(6) 1.384(3) . . no
N(2) C(9) 1.387(3) . . no
N(3) C(11) 1.380(3) . . no
N(3) C(14) 1.385(3) . . no
N(4) C(16) 1.388(3) . . no
N(4) C(19) 1.385(3) . . no
N(5) C(45) 1.347(4) . . no
N(5) C(49) 1.353(4) . . no
N(6) C(51) 1.405(6) . . no
N(6) C(55) 1.305(6) . . no
C(1) C(2) 1.454(3) . . no
C(1) C(20) 1.391(4) . . no
C(2) C(3) 1.352(4) . . no
C(3) C(4) 1.448(3) . . no
C(4) C(5) 1.408(4) . . no
C(5) C(6) 1.407(3) . . no
C(5) C(21) 1.502(3) . . no
C(6) C(7) 1.449(4) . . no
C(7) C(8) 1.360(4) . . no
C(8) C(9) 1.434(4) . . no
C(9) C(10) 1.415(4) . . no
C(10) C(11) 1.402(4) . . no
C(10) C(27) 1.508(3) . . no
C(11) C(12) 1.455(3) . . no
C(12) C(13) 1.352(4) . . no
C(13) C(14) 1.452(3) . . no
C(14) C(15) 1.401(4) . . no
C(15) C(16) 1.399(4) . . no
C(15) C(33) 1.507(4) . . no
C(16) C(17) 1.441(4) . . no
C(17) C(18) 1.360(4) . . no
C(18) C(19) 1.445(4) . . no
C(19) C(20) 1.408(4) . . no
C(20) C(39) 1.516(3) . . no
C(21) C(22) 1.395(4) . . no
C(21) C(26) 1.400(4) . . no
C(22) C(23) 1.395(4) . . no
C(23) C(24) 1.384(4) . . no
C(24) C(25) 1.396(4) . . no
C(25) C(26) 1.397(4) . . no
C(27) C(28) 1.389(4) . . no
C(27) C(32) 1.374(4) . . no
C(28) C(29) 1.411(4) . . no
C(29) C(30) 1.380(5) . . no
C(30) C(31) 1.350(5) . . no
C(31) C(32) 1.400(4) . . no
C(33) C(34) 1.398(4) . . no
C(33) C(38) 1.399(4) . . no
C(34) C(35) 1.398(4) . . no
C(35) C(36) 1.372(4) . . no
C(36) C(37) 1.390(4) . . no
C(37) C(38) 1.401(4) . . no
C(39) C(40) 1.382(4) . . no
C(39) C(44) 1.382(4) . . no
C(40) C(41) 1.398(4) . . no
C(41) C(42) 1.384(5) . . no
C(42) C(43) 1.366(5) . . no
C(43) C(44) 1.396(4) . . no
C(45) C(46) 1.373(5) . . no
C(46) C(47) 1.385(5) . . no
C(47) C(48) 1.375(5) . . no
C(48) C(49) 1.400(4) . . no
C(49) C(50) 1.501(4) . . no
C(51) C(52) 1.429(9) . . no
C(52) C(53) 1.32(1) . . no
C(53) C(54) 1.28(2) . . no
C(54) C(55) 1.50(1) . . no
C(55) C(56) 1.326(10) . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl(1) C(36) 3.536(3) . 2_666 no
Cl(1) C(35) 3.571(3) . 2_666 no
O(1) N(5) 2.750(3) . . yes
O(1) N(6) 2.781(3) . . yes
O(1) C(50) 3.366(4) . . no
O(1) C(49) 3.529(3) . . no
N(1) N(6) 3.443(4) . . no
N(5) C(16) 3.493(4) . . no
N(5) C(15) 3.511(4) . . no
N(6) C(1) 3.530(4) . . no
C(3) C(51) 3.568(5) . . no
C(4) C(51) 3.477(6) . . no
C(7) C(54) 3.391(7) . 1_554 no
C(8) C(25) 3.510(4) . 2_756 no
C(16) C(45) 3.520(4) . . no
C(18) C(37) 3.457(4) . 2_667 no
C(25) C(42) 3.526(4) . 2_657 no
C(25) C(43) 3.544(4) . 2_657 no
C(29) C(48) 3.537(5) . 1_554 no
C(29) C(49) 3.569(4) . 1_554 no
C(34) C(34) 3.592(6) . 2_666 no
