#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:19:27 +0300 (Fri, 05 May 2023) $
#$Revision: 283066 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/11/7131192.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_7131192
loop_
_publ_author_name
'Cheng, Yang'
'He, Jiang'
'Zou, Wenjie'
'Chang, Xiaoyong'
'Yang, Qingqing'
'Lu, Wei'
_publ_section_title
;
 Circularly polarized near-infrared phosphorescence of chiral
 chromium(III) complexes.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1781
_journal_page_last               1784
_journal_paper_doi               10.1039/d2cc06548g
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C52 H60 Cr N6 O4, C H2 Cl2, 2(F3 P0.5)'
_chemical_formula_sum            'C53 H62 Cl2 Cr F6 N6 O4 P'
_chemical_formula_weight         1114.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2dmdn3
_audit_creation_date             2023-01-09
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-12 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.666(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.3793(15)
_cell_length_b                   19.1458(10)
_cell_length_c                   21.6094(11)
_cell_measurement_reflns_used    9107
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      68.13
_cell_measurement_theta_min      3.20
_cell_volume                     10294.0(10)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2014'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON II area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            75165
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.378
_diffrn_reflns_theta_min         2.912
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    3.708
_exptl_absorpt_correction_T_max  0.1665
_exptl_absorpt_correction_T_min  0.0480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1364 before and 0.0777 after correction.
The Ratio of minimum to maximum transmission is 0.2883.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       block
_exptl_crystal_F_000             4648
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         9400
_refine_ls_number_restraints     167
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0494
_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)+(0.0634P)²+23.5005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8247
_reflns_number_total             9400
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc06548g2.cif
_cod_data_source_block           cxy3440_2_0m
_cod_depositor_comments
'Adding full bibliography for 7131190--7131192.cif.'
_cod_database_code               7131192
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-F7
 1.62 with sigma of 0.02
 Cl2A-C53A = Cl1A-C53A = Cl1-C53 = Cl2-C53
 1.79 with sigma of 0.02
 F8-F7
 2.28 with sigma of 0.04
 Cl2A-Cl1A = Cl1-Cl2
 2.9 with sigma of 0.04
 P2-F5 \\sim P2-F5A \\sim P2-F4 \\sim P2-F6A \\sim P2-F4A \\sim P2-F6
 with sigma of 0.02
 P1-F2 \\sim P1-F3A \\sim P1-F2A \\sim P1-F1 \\sim P1-F3
 with sigma of 0.02
 O4A-C34 \\sim O4-C34
 with sigma of 0.02
 O4A-C35 \\sim O4-C35
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P1 \\sim F1 \\sim F2 \\sim F2A \\sim F3 \\sim F3A \\sim F7 \\sim F8: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
P2 \\sim F4 \\sim F4A \\sim F5 \\sim F5A \\sim F6 \\sim F6A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(F3) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F2A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F4) = Uanis(F4A)
Uanis(F6) = Uanis(F6A)
Uanis(F5) = Uanis(F5A)
Uanis(O4) = Uanis(O4A)
Uanis(Cl2) = Uanis(Cl2A)
Uanis(C53) = Uanis(C53A)
Uanis(Cl1) = Uanis(Cl1A)
4. Others
 Sof(F7)=Sof(F8)=1-FVAR(1)
 Sof(F2)=Sof(F2A)=Sof(F3)=Sof(F3A)=0.5*FVAR(2)
 Sof(Cl2A)=Sof(C53A)=Sof(H53C)=Sof(H53D)=Sof(Cl1A)=1-FVAR(2)
 Sof(Cl1)=Sof(Cl2)=Sof(C53)=Sof(H53A)=Sof(H53B)=FVAR(2)
 Fixed Sof: O4(0.5) O4A(0.5) H35A(0.5) H35B(0.5) H35C(0.5) H35D(0.5) P2(0.5)
 F4(0.5) F4A(0.5) F5(0.5) F5A(0.5) F6(0.5) F6A(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C9(H9A,H9B), C10(H10A,H10B), C28(H28A,H28B),
 C29(H29A,H29B), C35(H35A,H35B), C35(H35C,H35D), C36(H36A,H36B), C53(H53A,H53B),
  C53A(H53C,H53D)
5.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C16(H16), C18(H18), C37(H37), C39(H39), C42(H42), C44(H44)
5.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.02009(2) 0.23639(2) 0.01314(2) 0.02426(12) Uani 1 1 d . . . . .
O1 O 0.12362(7) 0.39769(9) 0.13123(10) 0.0350(4) Uani 1 1 d . . . . .
O2 O -0.02275(7) 0.03999(9) -0.08829(9) 0.0310(4) Uani 1 1 d . . . . .
O3 O -0.02001(7) 0.34112(9) -0.17441(9) 0.0315(4) Uani 1 1 d . . . . .
O4 O -0.0064(12) 0.1546(16) 0.1791(14) 0.029(4) Uani 0.5 1 d D . P A 1
O4A O -0.0005(12) 0.1627(16) 0.1859(14) 0.029(4) Uani 0.5 1 d D . P A 2
N1 N 0.05893(8) 0.32208(11) 0.06993(11) 0.0273(4) Uani 1 1 d . . . . .
N2 N 0.09204(8) 0.19584(10) 0.03221(10) 0.0252(4) Uani 1 1 d . . . . .
N3 N -0.01282(8) 0.14778(11) -0.04391(10) 0.0266(4) Uani 1 1 d . . . . .
N4 N 0.01332(8) 0.28519(11) -0.07401(11) 0.0280(4) Uani 1 1 d . . . . .
N5 N -0.05174(8) 0.27661(10) -0.00361(10) 0.0252(4) Uani 1 1 d . . . . .
N6 N 0.01963(8) 0.18841(10) 0.09815(10) 0.0266(4) Uani 1 1 d . . . . .
C1 C 0.10940(10) 0.33700(13) 0.09789(13) 0.0279(5) Uani 1 1 d . . . . .
C2 C 0.07417(11) 0.43200(14) 0.12569(16) 0.0367(6) Uani 1 1 d . . . . .
H2A H 0.069699 0.477906 0.102868 0.044 Uiso 1 1 calc R U . . .
H2B H 0.074370 0.438899 0.171195 0.044 Uiso 1 1 calc R U . . .
C3 C 0.02951(11) 0.38161(14) 0.08284(15) 0.0350(6) Uani 1 1 d . . . . .
H3A H 0.008457 0.366077 0.108062 0.042 Uiso 1 1 calc R U . . .
H3B H 0.004943 0.403714 0.039603 0.042 Uiso 1 1 calc R U . . .
C4 C 0.15275(10) 0.29316(13) 0.09776(13) 0.0276(5) Uani 1 1 d . . . . .
C5 C 0.14141(10) 0.22756(13) 0.06572(12) 0.0264(5) Uani 1 1 d . . . . .
C6 C 0.10354(10) 0.13197(13) 0.01174(12) 0.0269(5) Uani 1 1 d . . . . .
C7 C 0.06716(10) 0.07905(13) -0.02527(12) 0.0271(5) Uani 1 1 d . . . . .
C8 C 0.00991(10) 0.09119(13) -0.05091(12) 0.0269(5) Uani 1 1 d . . . . .
C9 C -0.07774(10) 0.06554(13) -0.11084(14) 0.0325(6) Uani 1 1 d . . . . .
H9A H -0.097213 0.039392 -0.088586 0.039 Uiso 1 1 calc R U . . .
H9B H -0.097653 0.061217 -0.160848 0.039 Uiso 1 1 calc R U . . .
C10 C -0.07088(10) 0.14202(14) -0.08908(14) 0.0318(6) Uani 1 1 d . . . . .
H10A H -0.080872 0.173326 -0.128957 0.038 Uiso 1 1 calc R U . . .
H10B H -0.093096 0.153681 -0.064253 0.038 Uiso 1 1 calc R U . . .
C11 C 0.08798(10) 0.01917(13) -0.04224(12) 0.0283(5) Uani 1 1 d . . . . .
H11 H 0.063832 -0.016785 -0.067039 0.034 Uiso 1 1 calc R U . . .
C12 C 0.14295(10) 0.00986(13) -0.02426(13) 0.0284(5) Uani 1 1 d . . . . .
C13 C 0.17845(10) 0.06154(13) 0.01390(13) 0.0278(5) Uani 1 1 d . . . . .
H13 H 0.216031 0.055570 0.028042 0.033 Uiso 1 1 calc R U . . .
C14 C 0.15886(10) 0.12213(13) 0.03140(12) 0.0274(5) Uani 1 1 d . . . . .
C15 C 0.18418(10) 0.18570(13) 0.06663(12) 0.0268(5) Uani 1 1 d . . . . .
C16 C 0.23715(10) 0.20921(13) 0.09700(13) 0.0279(5) Uani 1 1 d . . . . .
H16 H 0.265286 0.180866 0.095995 0.033 Uiso 1 1 calc R U . . .
C17 C 0.24887(10) 0.27416(13) 0.12881(13) 0.0287(5) Uani 1 1 d . . . . .
C18 C 0.20626(10) 0.31459(13) 0.12892(13) 0.0284(5) Uani 1 1 d . . . . .
H18 H 0.214176 0.358610 0.151228 0.034 Uiso 1 1 calc R U . . .
C19 C 0.30645(10) 0.30283(13) 0.16364(14) 0.0307(5) Uani 1 1 d . . . . .
C20 C 0.30947(12) 0.37232(15) 0.13029(17) 0.0430(7) Uani 1 1 d . . . . .
H20A H 0.346356 0.390194 0.151266 0.064 Uiso 1 1 calc R U . . .
H20B H 0.285162 0.406153 0.136804 0.064 Uiso 1 1 calc R U . . .
H20C H 0.298824 0.365080 0.081476 0.064 Uiso 1 1 calc R U . . .
C21 C 0.34731(11) 0.25299(16) 0.15702(19) 0.0449(7) Uani 1 1 d . . . . .
H21A H 0.337934 0.244051 0.108731 0.067 Uiso 1 1 calc R U . . .
H21B H 0.347114 0.208895 0.179938 0.067 Uiso 1 1 calc R U . . .
H21C H 0.383202 0.273943 0.178125 0.067 Uiso 1 1 calc R U . . .
C22 C 0.32155(12) 0.31475(17) 0.23946(15) 0.0427(7) Uani 1 1 d . . . . .
H22A H 0.358115 0.333585 0.261188 0.064 Uiso 1 1 calc R U . . .
H22B H 0.319856 0.270307 0.260977 0.064 Uiso 1 1 calc R U . . .
H22C H 0.296350 0.347995 0.244773 0.064 Uiso 1 1 calc R U . . .
C23 C 0.16215(10) -0.05629(13) -0.04783(13) 0.0310(5) Uani 1 1 d . . . . .
C24 C 0.15157(11) -0.11982(14) -0.01203(14) 0.0353(6) Uani 1 1 d . . . . .
H24A H 0.113105 -0.122677 -0.022944 0.053 Uiso 1 1 calc R U . . .
H24B H 0.171931 -0.115018 0.037327 0.053 Uiso 1 1 calc R U . . .
H24C H 0.162906 -0.162389 -0.027569 0.053 Uiso 1 1 calc R U . . .
C25 C 0.13132(11) -0.06468(14) -0.12539(14) 0.0347(6) Uani 1 1 d . . . . .
H25A H 0.144058 -0.106555 -0.140217 0.052 Uiso 1 1 calc R U . . .
H25B H 0.137445 -0.023568 -0.148225 0.052 Uiso 1 1 calc R U . . .
H25C H 0.092812 -0.069266 -0.137123 0.052 Uiso 1 1 calc R U . . .
C26 C 0.22201(11) -0.05353(14) -0.03113(15) 0.0356(6) Uani 1 1 d . . . . .
H26A H 0.242598 -0.049576 0.018258 0.053 Uiso 1 1 calc R U . . .
H26B H 0.229388 -0.012957 -0.053538 0.053 Uiso 1 1 calc R U . . .
H26C H 0.232510 -0.096290 -0.047379 0.053 Uiso 1 1 calc R U . . .
C27 C -0.02678(10) 0.31851(13) -0.12021(12) 0.0277(5) Uani 1 1 d . . . . .
C28 C 0.03577(11) 0.32637(15) -0.16162(14) 0.0352(6) Uani 1 1 d . . . . .
H28A H 0.056712 0.370128 -0.154315 0.042 Uiso 1 1 calc R U . . .
H28B H 0.037717 0.300625 -0.200259 0.042 Uiso 1 1 calc R U . . .
C29 C 0.05667(10) 0.28185(14) -0.09757(13) 0.0308(5) Uani 1 1 d . . . . .
H29A H 0.062938 0.233149 -0.107865 0.037 Uiso 1 1 calc R U . . .
H29B H 0.090601 0.301127 -0.062875 0.037 Uiso 1 1 calc R U . . .
C30 C -0.07732(10) 0.33416(12) -0.11658(13) 0.0274(5) Uani 1 1 d . . . . .
C31 C -0.08545(10) 0.31490(12) -0.05888(12) 0.0261(5) Uani 1 1 d . . . . .
C32 C -0.07617(10) 0.27583(12) 0.04080(13) 0.0265(5) Uani 1 1 d . . . . .
C33 C -0.05890(10) 0.24367(12) 0.10429(12) 0.0265(5) Uani 1 1 d . . . . .
C34 C -0.01219(10) 0.19751(12) 0.12742(12) 0.0266(5) Uani 1 1 d D . . . .
C35 C 0.04097(11) 0.11154(14) 0.19177(13) 0.0323(6) Uani 1 1 d D . . . .
H35A H 0.031626 0.061285 0.187462 0.039 Uiso 0.5 1 calc R U P A 1
H35B H 0.069452 0.120345 0.237854 0.039 Uiso 0.5 1 calc R U P A 1
H35C H 0.026010 0.063634 0.183141 0.039 Uiso 0.5 1 calc R U P A 2
H35D H 0.071139 0.113241 0.237552 0.039 Uiso 0.5 1 calc R U P A 2
C36 C 0.05927(10) 0.13405(14) 0.13691(13) 0.0311(5) Uani 1 1 d . . . . .
H36A H 0.096133 0.153464 0.157555 0.037 Uiso 1 1 calc R U . . .
H36B H 0.058365 0.094276 0.107182 0.037 Uiso 1 1 calc R U . . .
C37 C -0.08903(10) 0.25153(13) 0.14222(13) 0.0287(5) Uani 1 1 d . . . . .
H37 H -0.076432 0.230731 0.186064 0.034 Uiso 1 1 calc R U . . .
C38 C -0.13753(10) 0.28929(13) 0.11766(13) 0.0288(5) Uani 1 1 d . . . . .
C39 C -0.15566(10) 0.31833(12) 0.05228(13) 0.0282(5) Uani 1 1 d . . . . .
H39 H -0.188961 0.342596 0.033918 0.034 Uiso 1 1 calc R U . . .
C40 C -0.12608(10) 0.31239(12) 0.01392(13) 0.0268(5) Uani 1 1 d . . . . .
C41 C -0.13239(10) 0.33662(12) -0.05245(13) 0.0271(5) Uani 1 1 d . . . . .
C42 C -0.17242(10) 0.37295(13) -0.10526(13) 0.0283(5) Uani 1 1 d . . . . .
H42 H -0.204115 0.386634 -0.100713 0.034 Uiso 1 1 calc R U . . .
C43 C -0.16657(10) 0.38954(13) -0.16486(13) 0.0292(5) Uani 1 1 d . . . . .
C44 C -0.11851(10) 0.37137(13) -0.16866(13) 0.0284(5) Uani 1 1 d . . . . .
H44 H -0.113374 0.384604 -0.207896 0.034 Uiso 1 1 calc R U . . .
C45 C -0.21331(10) 0.42492(13) -0.22396(13) 0.0295(5) Uani 1 1 d . . . . .
C46 C -0.26164(11) 0.37444(14) -0.25098(14) 0.0352(6) Uani 1 1 d . . . . .
H46A H -0.273060 0.364097 -0.214590 0.053 Uiso 1 1 calc R U . . .
H46B H -0.251148 0.331000 -0.266155 0.053 Uiso 1 1 calc R U . . .
H46C H -0.291405 0.396154 -0.289340 0.053 Uiso 1 1 calc R U . . .
C47 C -0.23033(11) 0.49165(14) -0.19898(15) 0.0381(6) Uani 1 1 d . . . . .
H47A H -0.260955 0.512850 -0.236626 0.057 Uiso 1 1 calc R U . . .
H47B H -0.200239 0.524673 -0.182441 0.057 Uiso 1 1 calc R U . . .
H47C H -0.240663 0.480075 -0.161901 0.057 Uiso 1 1 calc R U . . .
C48 C -0.19859(11) 0.44416(15) -0.28257(14) 0.0374(6) Uani 1 1 d . . . . .
H48A H -0.190350 0.401597 -0.301548 0.056 Uiso 1 1 calc R U . . .
H48B H -0.167081 0.474867 -0.265740 0.056 Uiso 1 1 calc R U . . .
H48C H -0.228894 0.468371 -0.318069 0.056 Uiso 1 1 calc R U . . .
C49 C -0.17087(10) 0.29804(13) 0.15899(13) 0.0303(5) Uani 1 1 d . . . . .
C50 C -0.14442(11) 0.26330(14) 0.22920(14) 0.0348(6) Uani 1 1 d . . . . .
H50A H -0.108142 0.282202 0.254003 0.052 Uiso 1 1 calc R U . . .
H50B H -0.142291 0.212762 0.223563 0.052 Uiso 1 1 calc R U . . .
H50C H -0.165916 0.272734 0.254903 0.052 Uiso 1 1 calc R U . . .
C51 C -0.17770(12) 0.37607(14) 0.16991(15) 0.0366(6) Uani 1 1 d . . . . .
H51A H -0.199129 0.381492 0.196326 0.055 Uiso 1 1 calc R U . . .
H51B H -0.196038 0.399097 0.125652 0.055 Uiso 1 1 calc R U . . .
H51C H -0.142287 0.397400 0.194719 0.055 Uiso 1 1 calc R U . . .
C52 C -0.22649(11) 0.26464(15) 0.11953(15) 0.0364(6) Uani 1 1 d . . . . .
H52A H -0.222167 0.214714 0.113142 0.055 Uiso 1 1 calc R U . . .
H52B H -0.244372 0.287281 0.074999 0.055 Uiso 1 1 calc R U . . .
H52C H -0.248339 0.270664 0.145336 0.055 Uiso 1 1 calc R U . . .
Cl1 Cl 0.06339(11) 0.46335(12) -0.03847(12) 0.0587(5) Uani 0.825(7) 1 d D . P B
1
Cl2 Cl 0.16617(6) 0.42344(11) -0.03871(18) 0.0742(7) Uani 0.825(7) 1 d D U P B 1
C53 C 0.1196(3) 0.4913(2) -0.0520(4) 0.0564(12) Uani 0.825(7) 1 d D . P B 1
H53A H 0.107340 0.508827 -0.099154 0.068 Uiso 0.825(7) 1 calc R U P B 1
H53B H 0.137391 0.530285 -0.020569 0.068 Uiso 0.825(7) 1 calc R U P B 1
P1 P 0.000000 0.11507(5) -0.250000 0.0353(2) Uani 1 2 d DS TU P . .
F1 F 0.04633(8) 0.11672(12) -0.17463(9) 0.0589(5) Uani 1 1 d D U . . .
F2 F 0.0129(7) 0.1929(6) -0.2596(8) 0.060(5) Uani 0.200(9) 1 d D U P C -1
F2A F -0.0052(10) 0.0341(6) -0.2340(10) 0.072(5) Uani 0.200(9) 1 d D U P C -1
F3 F 0.0467(5) 0.0924(13) -0.2729(7) 0.055(4) Uani 0.200(9) 1 d D U P C -1
F3A F -0.0413(6) 0.1379(14) -0.2218(7) 0.062(4) Uani 0.200(9) 1 d D U P C -1
F7 F -0.0314(3) 0.0586(3) -0.2283(3) 0.075(3) Uani 0.601(19) 1 d D U P C -2
F8 F -0.03072(19) 0.1760(3) -0.2279(2) 0.052(2) Uani 0.601(19) 1 d D U P C -2
P2 P 0.0072(3) 0.43829(11) 0.2541(4) 0.0552(12) Uani 0.5 1 d D U P D -1
F4 F -0.0413(2) 0.3880(3) 0.2489(3) 0.0580(9) Uani 0.5 1 d D U P D -1
F4A F 0.0350(2) 0.3713(4) 0.2350(4) 0.0580(9) Uani 0.5 1 d D U P D -1
F5 F 0.0393(2) 0.4185(3) 0.3326(2) 0.0654(8) Uani 0.5 1 d D U P D -1
F5A F -0.0231(2) 0.5000(2) 0.2726(2) 0.0654(8) Uani 0.5 1 d D U P D -1
F6 F 0.0572(2) 0.4891(3) 0.2644(2) 0.0698(9) Uani 0.5 1 d D U P D -1
F6A F -0.0207(2) 0.4546(3) 0.1749(2) 0.0698(9) Uani 0.5 1 d D U P D -1
Cl2A Cl 0.1593(3) 0.4392(5) -0.0685(7) 0.0742(7) Uani 0.175(7) 1 d D . P B 2
C53A C 0.1217(15) 0.5098(11) -0.058(2) 0.0564(12) Uani 0.175(7) 1 d D . P B 2
H53C H 0.102115 0.533806 -0.101646 0.068 Uiso 0.175(7) 1 calc R U P B 2
H53D H 0.146301 0.543887 -0.025006 0.068 Uiso 0.175(7) 1 calc R U P B 2
Cl1A Cl 0.0752(5) 0.4785(6) -0.0264(7) 0.0587(5) Uani 0.175(7) 1 d D . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cr1 N3 175.17(8) . . ?
N2 Cr1 N1 88.11(8) . . ?
N2 Cr1 N3 87.18(8) . . ?
N2 Cr1 N4 94.04(8) . . ?
N2 Cr1 N5 178.60(9) . . ?
N2 Cr1 N6 90.87(8) . . ?
N4 Cr1 N1 90.61(8) . . ?
N4 Cr1 N3 88.64(8) . . ?
N4 Cr1 N6 174.88(8) . . ?
N5 Cr1 N1 91.46(8) . . ?
N5 Cr1 N3 93.27(8) . . ?
N5 Cr1 N4 87.30(8) . . ?
N5 Cr1 N6 87.80(8) . . ?
N6 Cr1 N1 91.01(8) . . ?
N6 Cr1 N3 90.15(8) . . ?
C1 O1 C2 107.13(19) . . ?
C8 O2 C9 106.90(19) . . ?
C27 O3 C28 106.79(19) . . ?
C34 O4 C35 106.7(9) . . ?
C34 O4A C35 106.7(9) . . ?
C1 N1 Cr1 129.98(17) . . ?
C1 N1 C3 107.5(2) . . ?
C3 N1 Cr1 122.47(16) . . ?
C5 N2 Cr1 127.17(16) . . ?
C5 N2 C6 104.7(2) . . ?
C6 N2 Cr1 128.05(16) . . ?
C8 N3 Cr1 130.33(17) . . ?
C8 N3 C10 107.3(2) . . ?
C10 N3 Cr1 122.28(16) . . ?
C27 N4 Cr1 130.92(18) . . ?
C27 N4 C29 107.4(2) . . ?
C29 N4 Cr1 121.49(16) . . ?
C31 N5 Cr1 127.93(17) . . ?
C31 N5 C32 105.4(2) . . ?
C32 N5 Cr1 126.54(16) . . ?
C34 N6 Cr1 129.56(17) . . ?
C34 N6 C36 107.7(2) . . ?
C36 N6 Cr1 122.76(16) . . ?
O1 C1 C4 116.6(2) . . ?
N1 C1 O1 117.4(2) . . ?
N1 C1 C4 126.0(2) . . ?
O1 C2 H2A 110.9 . . ?
O1 C2 H2B 110.9 . . ?
O1 C2 C3 104.2(2) . . ?
H2A C2 H2B 108.9 . . ?
C3 C2 H2A 110.9 . . ?
C3 C2 H2B 110.9 . . ?
N1 C3 C2 103.8(2) . . ?
N1 C3 H3A 111.0 . . ?
N1 C3 H3B 111.0 . . ?
C2 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C5 C4 C1 120.3(2) . . ?
C18 C4 C1 121.5(2) . . ?
C18 C4 C5 118.2(2) . . ?
N2 C5 C4 128.2(2) . . ?
N2 C5 C15 112.5(2) . . ?
C4 C5 C15 119.3(2) . . ?
N2 C6 C7 128.0(2) . . ?
N2 C6 C14 112.5(2) . . ?
C14 C6 C7 119.5(2) . . ?
C6 C7 C8 119.8(2) . . ?
C11 C7 C6 118.0(2) . . ?
C11 C7 C8 121.8(2) . . ?
O2 C8 C7 117.1(2) . . ?
N3 C8 O2 116.8(2) . . ?
N3 C8 C7 126.1(2) . . ?
O2 C9 H9A 111.0 . . ?
O2 C9 H9B 111.0 . . ?
O2 C9 C10 103.98(19) . . ?
H9A C9 H9B 109.0 . . ?
C10 C9 H9A 111.0 . . ?
C10 C9 H9B 111.0 . . ?
N3 C10 C9 103.6(2) . . ?
N3 C10 H10A 111.0 . . ?
N3 C10 H10B 111.0 . . ?
C9 C10 H10A 111.0 . . ?
C9 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?
C7 C11 H11 118.6 . . ?
C7 C11 C12 122.8(2) . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C23 119.3(2) . . ?
C13 C12 C11 118.6(2) . . ?
C13 C12 C23 122.1(2) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C6 C14 C15 105.4(2) . . ?
C13 C14 C6 121.2(2) . . ?
C13 C14 C15 133.4(2) . . ?
C5 C15 C14 104.9(2) . . ?
C16 C15 C5 121.1(2) . . ?
C16 C15 C14 134.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 118.3(2) . . ?
C16 C17 C19 122.6(2) . . ?
C18 C17 C19 119.1(2) . . ?
C4 C18 C17 123.0(2) . . ?
C4 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C20 C19 C17 109.0(2) . . ?
C21 C19 C17 112.0(2) . . ?
C21 C19 C20 108.3(2) . . ?
C21 C19 C22 108.3(2) . . ?
C22 C19 C17 109.9(2) . . ?
C22 C19 C20 109.3(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12 C23 C25 109.8(2) . . ?
C24 C23 C12 108.9(2) . . ?
C24 C23 C25 109.5(2) . . ?
C26 C23 C12 112.1(2) . . ?
C26 C23 C24 108.6(2) . . ?
C26 C23 C25 108.0(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 C30 117.8(2) . . ?
N4 C27 O3 116.8(2) . . ?
N4 C27 C30 125.3(2) . . ?
O3 C28 H28A 110.9 . . ?
O3 C28 H28B 110.9 . . ?
O3 C28 C29 104.3(2) . . ?
H28A C28 H28B 108.9 . . ?
C29 C28 H28A 110.9 . . ?
C29 C28 H28B 110.9 . . ?
N4 C29 C28 103.8(2) . . ?
N4 C29 H29A 111.0 . . ?
N4 C29 H29B 111.0 . . ?
C28 C29 H29A 111.0 . . ?
C28 C29 H29B 111.0 . . ?
H29A C29 H29B 109.0 . . ?
C31 C30 C27 120.2(2) . . ?
C31 C30 C44 118.1(2) . . ?
C44 C30 C27 121.7(2) . . ?
N5 C31 C30 127.8(2) . . ?
N5 C31 C41 112.3(2) . . ?
C30 C31 C41 119.9(2) . . ?
N5 C32 C33 128.7(2) . . ?
N5 C32 C40 111.8(2) . . ?
C33 C32 C40 119.4(2) . . ?
C32 C33 C34 119.5(2) . . ?
C37 C33 C32 119.4(2) . . ?
C37 C33 C34 120.9(2) . . ?
O4 C34 C33 115.9(6) . . ?
O4A C34 C33 117.0(5) . . ?
N6 C34 O4 117.3(5) . . ?
N6 C34 O4A 116.8(6) . . ?
N6 C34 C33 126.2(2) . . ?
O4 C35 H35A 110.9 . . ?
O4 C35 H35B 110.9 . . ?
O4 C35 C36 104.4(5) . . ?
O4A C35 H35C 111.0 . . ?
O4A C35 H35D 111.0 . . ?
O4A C35 C36 103.7(5) . . ?
H35A C35 H35B 108.9 . . ?
H35C C35 H35D 109.0 . . ?
C36 C35 H35A 110.9 . . ?
C36 C35 H35B 110.9 . . ?
C36 C35 H35C 111.0 . . ?
C36 C35 H35D 111.0 . . ?
N6 C36 C35 103.7(2) . . ?
N6 C36 H36A 111.0 . . ?
N6 C36 H36B 111.0 . . ?
C35 C36 H36A 111.0 . . ?
C35 C36 H36B 111.0 . . ?
H36A C36 H36B 109.0 . . ?
C33 C37 H37 119.0 . . ?
C33 C37 C38 122.1(2) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C49 122.4(2) . . ?
C39 C38 C37 117.7(2) . . ?
C39 C38 C49 119.9(2) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(2) . . ?
C40 C39 H39 119.3 . . ?
C32 C40 C41 105.0(2) . . ?
C39 C40 C32 119.8(2) . . ?
C39 C40 C41 135.2(2) . . ?
C31 C41 C40 105.4(2) . . ?
C42 C41 C31 120.2(2) . . ?
C42 C41 C40 134.4(2) . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 120.9(2) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 C45 119.3(2) . . ?
C44 C43 C42 118.1(2) . . ?
C44 C43 C45 122.6(2) . . ?
C30 C44 H44 118.7 . . ?
C43 C44 C30 122.6(2) . . ?
C43 C44 H44 118.7 . . ?
C43 C45 C46 108.9(2) . . ?
C47 C45 C43 110.2(2) . . ?
C47 C45 C46 108.5(2) . . ?
C48 C45 C43 112.3(2) . . ?
C48 C45 C46 108.6(2) . . ?
C48 C45 C47 108.4(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C38 C49 C50 112.3(2) . . ?
C38 C49 C51 109.7(2) . . ?
C38 C49 C52 108.9(2) . . ?
C50 C49 C51 107.9(2) . . ?
C50 C49 C52 108.5(2) . . ?
C51 C49 C52 109.5(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Cl1 C53 H53A 109.2 . . ?
Cl1 C53 H53B 109.2 . . ?
Cl2 C53 Cl1 111.9(2) . . ?
Cl2 C53 H53A 109.2 . . ?
Cl2 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
F1 P1 F1 177.72(17) . 2_554 ?
F1 P1 F2A 97.8(8) 2_554 . ?
F1 P1 F2A 84.4(7) . . ?
F1 P1 F3 85.7(5) . . ?
F1 P1 F3 95.0(5) 2_554 . ?
F1 P1 F8 89.83(18) 2_554 . ?
F1 P1 F8 88.52(18) . . ?
F2 P1 F1 88.4(6) . 2_554 ?
F2 P1 F1 89.4(6) . . ?
F2 P1 F2A 172.7(9) . . ?
F2 P1 F3 88.0(8) . . ?
F2A P1 F3 87.6(11) . . ?
F3A P1 F1 89.8(5) . 2_554 ?
F3A P1 F1 89.6(5) . . ?
F3A P1 F2 91.5(11) . . ?
F3A P1 F2A 92.5(9) . . ?
F3A P1 F3 175.2(7) . . ?
F7 P1 F1 91.0(2) . 2_554 ?
F7 P1 F1 90.6(2) . . ?
F7 P1 F8 89.5(3) . . ?
F4 P2 F4A 88.3(2) . . ?
F4 P2 F6 176.4(7) . . ?
F5 P2 F4 90.2(5) . . ?
F5 P2 F4A 88.6(4) . . ?
F5 P2 F6 86.4(4) . . ?
F5A P2 F4 87.6(5) . . ?
F5A P2 F4A 176.0(5) . . ?
F5A P2 F5 91.3(5) . . ?
F5A P2 F6 91.1(3) . . ?
F6 P2 F4A 92.9(5) . . ?
F6A P2 F4 91.8(5) . . ?
F6A P2 F4A 87.0(5) . . ?
F6A P2 F5 175.0(6) . . ?
F6A P2 F5A 93.4(4) . . ?
F6A P2 F6 91.6(5) . . ?
Cl2A C53A H53C 109.7 . . ?
Cl2A C53A H53D 109.7 . . ?
Cl2A C53A Cl1A 110.0(12) . . ?
H53C C53A H53D 108.2 . . ?
Cl1A C53A H53C 109.7 . . ?
Cl1A C53A H53D 109.7 . . ?
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 N1 2.059(2) . ?
Cr1 N2 1.994(2) . ?
Cr1 N3 2.069(2) . ?
Cr1 N4 2.040(2) . ?
Cr1 N5 1.999(2) . ?
Cr1 N6 2.059(2) . ?
O1 C1 1.337(3) . ?
O1 C2 1.464(3) . ?
O2 C8 1.345(3) . ?
O2 C9 1.460(3) . ?
O3 C27 1.332(3) . ?
O3 C28 1.462(3) . ?
O4 C34 1.342(11) . ?
O4 C35 1.464(11) . ?
O4A C34 1.343(11) . ?
O4A C35 1.463(11) . ?
N1 C1 1.288(3) . ?
N1 C3 1.488(3) . ?
N2 C5 1.380(3) . ?
N2 C6 1.381(3) . ?
N3 C8 1.290(3) . ?
N3 C10 1.482(3) . ?
N4 C27 1.302(3) . ?
N4 C29 1.475(3) . ?
N5 C31 1.377(3) . ?
N5 C32 1.380(3) . ?
N6 C34 1.284(3) . ?
N6 C36 1.485(3) . ?
C1 C4 1.455(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.529(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.405(3) . ?
C4 C18 1.395(4) . ?
C5 C15 1.412(3) . ?
C6 C7 1.412(3) . ?
C6 C14 1.405(3) . ?
C7 C8 1.447(3) . ?
C7 C11 1.396(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.525(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 0.9500 . ?
C11 C12 1.400(4) . ?
C12 C13 1.391(4) . ?
C12 C23 1.537(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(4) . ?
C14 C15 1.450(3) . ?
C15 C16 1.393(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(4) . ?
C17 C18 1.401(4) . ?
C17 C19 1.537(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.532(4) . ?
C19 C21 1.522(4) . ?
C19 C22 1.530(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
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 C24 1.533(4) . ?
C23 C25 1.538(4) . ?
C23 C26 1.525(4) . ?
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 C30 1.449(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.519(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.404(4) . ?
C30 C44 1.410(3) . ?
C31 C41 1.412(4) . ?
C32 C33 1.394(4) . ?
C32 C40 1.426(3) . ?
C33 C34 1.460(3) . ?
C33 C37 1.392(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C35 C36 1.529(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37 0.9500 . ?
C37 C38 1.407(4) . ?
C38 C39 1.402(4) . ?
C38 C49 1.530(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(4) . ?
C40 C41 1.447(4) . ?
C41 C42 1.394(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.399(4) . ?
C43 C44 1.396(4) . ?
C43 C45 1.537(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.543(4) . ?
C45 C47 1.533(4) . ?
C45 C48 1.526(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.533(4) . ?
C49 C51 1.536(4) . ?
C49 C52 1.540(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
Cl1 C53 1.764(5) . ?
Cl2 C53 1.758(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
P1 F1 1.5932(18) . ?
P1 F1 1.5933(18) 2_554 ?
P1 F2 1.564(12) . ?
P1 F2A 1.607(10) . ?
P1 F3 1.611(11) . ?
P1 F3A 1.555(11) . ?
P1 F7 1.570(5) . ?
P1 F8 1.623(5) . ?
P2 F4 1.606(7) . ?
P2 F4A 1.630(7) . ?
P2 F5 1.596(8) . ?
P2 F5A 1.589(6) . ?
P2 F6 1.617(7) . ?
P2 F6A 1.587(8) . ?
Cl2A C53A 1.774(18) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A Cl1A 1.774(18) . ?
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 N1 C1 O1 178.73(17) . . . . ?
Cr1 N1 C1 C4 -2.6(4) . . . . ?
Cr1 N1 C3 C2 -179.39(18) . . . . ?
Cr1 N2 C5 C4 4.5(4) . . . . ?
Cr1 N2 C5 C15 -176.16(16) . . . . ?
Cr1 N2 C6 C7 -2.8(4) . . . . ?
Cr1 N2 C6 C14 176.75(17) . . . . ?
Cr1 N3 C8 O2 175.53(16) . . . . ?
Cr1 N3 C8 C7 -7.8(4) . . . . ?
Cr1 N3 C10 C9 -171.22(17) . . . . ?
Cr1 N4 C27 O3 -175.67(16) . . . . ?
Cr1 N4 C27 C30 5.8(4) . . . . ?
Cr1 N4 C29 C28 -178.27(17) . . . . ?
Cr1 N5 C31 C30 0.5(4) . . . . ?
Cr1 N5 C31 C41 -178.18(16) . . . . ?
Cr1 N5 C32 C33 -4.7(4) . . . . ?
Cr1 N5 C32 C40 176.94(16) . . . . ?
Cr1 N6 C34 O4 174(2) . . . . ?
Cr1 N6 C34 O4A -175(2) . . . . ?
Cr1 N6 C34 C33 3.2(4) . . . . ?
Cr1 N6 C36 C35 -176.74(16) . . . . ?
O1 C1 C4 C5 178.0(2) . . . . ?
O1 C1 C4 C18 -2.1(4) . . . . ?
O1 C2 C3 N1 1.5(3) . . . . ?
O2 C9 C10 N3 -11.3(3) . . . . ?
O3 C27 C30 C31 -176.5(2) . . . . ?
O3 C27 C30 C44 0.7(4) . . . . ?
O3 C28 C29 N4 -8.8(3) . . . . ?
O4 C35 C36 N6 -0.1(18) . . . . ?
O4A C35 C36 N6 -9.2(18) . . . . ?
N1 C1 C4 C5 -0.7(4) . . . . ?
N1 C1 C4 C18 179.2(2) . . . . ?
N2 C5 C15 C14 -0.9(3) . . . . ?
N2 C5 C15 C16 178.8(2) . . . . ?
N2 C6 C7 C8 4.9(4) . . . . ?
N2 C6 C7 C11 178.0(2) . . . . ?
N2 C6 C14 C13 -178.3(2) . . . . ?
N2 C6 C14 C15 -0.7(3) . . . . ?
N4 C27 C30 C31 2.0(4) . . . . ?
N4 C27 C30 C44 179.2(2) . . . . ?
N5 C31 C41 C40 2.8(3) . . . . ?
N5 C31 C41 C42 -176.7(2) . . . . ?
N5 C32 C33 C34 -7.5(4) . . . . ?
N5 C32 C33 C37 177.7(2) . . . . ?
N5 C32 C40 C39 -178.6(2) . . . . ?
N5 C32 C40 C41 0.5(3) . . . . ?
C1 O1 C2 C3 -0.9(3) . . . . ?
C1 N1 C3 C2 -1.6(3) . . . . ?
C1 C4 C5 N2 -0.3(4) . . . . ?
C1 C4 C5 C15 -179.6(2) . . . . ?
C1 C4 C18 C17 -179.0(2) . . . . ?
C2 O1 C1 N1 -0.2(3) . . . . ?
C2 O1 C1 C4 -179.0(2) . . . . ?
C3 N1 C1 O1 1.2(3) . . . . ?
C3 N1 C1 C4 179.9(2) . . . . ?
C4 C5 C15 C14 178.5(2) . . . . ?
C4 C5 C15 C16 -1.9(4) . . . . ?
C5 N2 C6 C7 -179.4(2) . . . . ?
C5 N2 C6 C14 0.1(3) . . . . ?
C5 C4 C18 C17 0.9(4) . . . . ?
C5 C15 C16 C17 1.8(4) . . . . ?
C6 N2 C5 C4 -178.8(2) . . . . ?
C6 N2 C5 C15 0.5(3) . . . . ?
C6 C7 C8 O2 177.2(2) . . . . ?
C6 C7 C8 N3 0.6(4) . . . . ?
C6 C7 C11 C12 -0.2(4) . . . . ?
C6 C14 C15 C5 0.9(3) . . . . ?
C6 C14 C15 C16 -178.7(3) . . . . ?
C7 C6 C14 C13 1.2(4) . . . . ?
C7 C6 C14 C15 178.9(2) . . . . ?
C7 C11 C12 C13 2.0(4) . . . . ?
C7 C11 C12 C23 -177.3(2) . . . . ?
C8 O2 C9 C10 7.6(3) . . . . ?
C8 N3 C10 C9 11.5(3) . . . . ?
C8 C7 C11 C12 172.8(2) . . . . ?
C9 O2 C8 N3 -0.3(3) . . . . ?
C9 O2 C8 C7 -177.3(2) . . . . ?
C10 N3 C8 O2 -7.5(3) . . . . ?
C10 N3 C8 C7 169.1(2) . . . . ?
C11 C7 C8 O2 4.4(4) . . . . ?
C11 C7 C8 N3 -172.3(2) . . . . ?
C11 C12 C13 C14 -2.2(4) . . . . ?
C11 C12 C23 C24 -66.8(3) . . . . ?
C11 C12 C23 C25 53.1(3) . . . . ?
C11 C12 C23 C26 173.1(2) . . . . ?
C12 C13 C14 C6 0.6(4) . . . . ?
C12 C13 C14 C15 -176.3(3) . . . . ?
C13 C12 C23 C24 114.0(3) . . . . ?
C13 C12 C23 C25 -126.1(3) . . . . ?
C13 C12 C23 C26 -6.2(4) . . . . ?
C13 C14 C15 C5 178.2(3) . . . . ?
C13 C14 C15 C16 -1.5(5) . . . . ?
C14 C6 C7 C8 -174.6(2) . . . . ?
C14 C6 C7 C11 -1.5(4) . . . . ?
C14 C15 C16 C17 -178.7(3) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C15 C16 C17 C19 179.6(2) . . . . ?
C16 C17 C18 C4 -1.0(4) . . . . ?
C16 C17 C19 C20 121.4(3) . . . . ?
C16 C17 C19 C21 1.6(4) . . . . ?
C16 C17 C19 C22 -118.8(3) . . . . ?
C18 C4 C5 N2 179.8(2) . . . . ?
C18 C4 C5 C15 0.5(4) . . . . ?
C18 C17 C19 C20 -58.7(3) . . . . ?
C18 C17 C19 C21 -178.5(3) . . . . ?
C18 C17 C19 C22 61.1(3) . . . . ?
C19 C17 C18 C4 179.1(2) . . . . ?
C23 C12 C13 C14 177.0(2) . . . . ?
C27 O3 C28 C29 8.8(3) . . . . ?
C27 N4 C29 C28 6.0(3) . . . . ?
C27 C30 C31 N5 -5.2(4) . . . . ?
C27 C30 C31 C41 173.4(2) . . . . ?
C27 C30 C44 C43 -177.2(2) . . . . ?
C28 O3 C27 N4 -5.5(3) . . . . ?
C28 O3 C27 C30 173.1(2) . . . . ?
C29 N4 C27 O3 -0.5(3) . . . . ?
C29 N4 C27 C30 -179.1(2) . . . . ?
C30 C31 C41 C40 -176.0(2) . . . . ?
C30 C31 C41 C42 4.5(4) . . . . ?
C31 N5 C32 C33 179.4(2) . . . . ?
C31 N5 C32 C40 1.1(3) . . . . ?
C31 C30 C44 C43 0.0(4) . . . . ?
C31 C41 C42 C43 -1.1(4) . . . . ?
C32 N5 C31 C30 176.3(2) . . . . ?
C32 N5 C31 C41 -2.4(3) . . . . ?
C32 C33 C34 O4 -163(2) . . . . ?
C32 C33 C34 O4A -174(2) . . . . ?
C32 C33 C34 N6 8.3(4) . . . . ?
C32 C33 C37 C38 2.0(4) . . . . ?
C32 C40 C41 C31 -1.9(3) . . . . ?
C32 C40 C41 C42 177.5(3) . . . . ?
C33 C32 C40 C39 2.9(4) . . . . ?
C33 C32 C40 C41 -178.0(2) . . . . ?
C33 C37 C38 C39 1.1(4) . . . . ?
C33 C37 C38 C49 179.9(2) . . . . ?
C34 O4 C35 C36 -3(3) . . . . ?
C34 O4A C35 C36 12(3) . . . . ?
C34 N6 C36 C35 3.1(3) . . . . ?
C34 C33 C37 C38 -172.7(2) . . . . ?
C35 O4 C34 N6 6(3) . . . . ?
C35 O4 C34 C33 177.5(15) . . . . ?
C35 O4A C34 N6 -12(3) . . . . ?
C35 O4A C34 C33 170.1(14) . . . . ?
C36 N6 C34 O4 -6(2) . . . . ?
C36 N6 C34 O4A 5(2) . . . . ?
C36 N6 C34 C33 -176.7(2) . . . . ?
C37 C33 C34 O4 12(2) . . . . ?
C37 C33 C34 O4A 1(2) . . . . ?
C37 C33 C34 N6 -177.0(2) . . . . ?
C37 C38 C39 C40 -2.3(4) . . . . ?
C37 C38 C49 C50 1.7(3) . . . . ?
C37 C38 C49 C51 121.7(3) . . . . ?
C37 C38 C49 C52 -118.5(3) . . . . ?
C38 C39 C40 C32 0.3(4) . . . . ?
C38 C39 C40 C41 -178.5(3) . . . . ?
C39 C38 C49 C50 -179.6(2) . . . . ?
C39 C38 C49 C51 -59.6(3) . . . . ?
C39 C38 C49 C52 60.2(3) . . . . ?
C39 C40 C41 C31 177.0(3) . . . . ?
C39 C40 C41 C42 -3.7(5) . . . . ?
C40 C32 C33 C34 170.8(2) . . . . ?
C40 C32 C33 C37 -4.0(4) . . . . ?
C40 C41 C42 C43 179.7(3) . . . . ?
C41 C42 C43 C44 -2.8(4) . . . . ?
C41 C42 C43 C45 175.6(2) . . . . ?
C42 C43 C44 C30 3.3(4) . . . . ?
C42 C43 C45 C46 -64.0(3) . . . . ?
C42 C43 C45 C47 54.8(3) . . . . ?
C42 C43 C45 C48 175.7(2) . . . . ?
C44 C30 C31 N5 177.5(2) . . . . ?
C44 C30 C31 C41 -3.9(3) . . . . ?
C44 C43 C45 C46 114.3(3) . . . . ?
C44 C43 C45 C47 -126.9(3) . . . . ?
C44 C43 C45 C48 -6.0(3) . . . . ?
C45 C43 C44 C30 -175.0(2) . . . . ?
C49 C38 C39 C40 178.9(2) . . . . ?
