#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:29:15 +0300 (Fri, 05 May 2023) $
#$Revision: 283327 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/16/7711612.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_7711612
loop_
_publ_author_name
'Cheng, Yang'
'Yang, Qingqing'
'He, Jiang'
'Zou, Wenjie'
'Liao, Keyu'
'Chang, Xiaoyong'
'Zou, Chao'
'Lu, Wei'
_publ_section_title
;
 The energy gap law for NIR-phosphorescent Cr(III) complexes.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2561
_journal_page_last               2565
_journal_paper_doi               10.1039/d2dt02872g
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C40 H32 Cr N10 O4, F6 P'
_chemical_formula_sum            'C40 H32 Cr F6 N10 O4 P'
_chemical_formula_weight         913.72
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2022-07-19 deposited with the CCDC.	2022-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                112.540(4)
_cell_angle_beta                 110.284(4)
_cell_angle_gamma                96.764(4)
_cell_formula_units_Z            1
_cell_length_a                   8.9680(9)
_cell_length_b                   11.1217(11)
_cell_length_c                   11.4442(11)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.38
_cell_measurement_theta_min      4.50
_cell_volume                     946.57(17)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTON 100 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 0.997
_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  0.0568
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23582
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.387
_diffrn_reflns_theta_min         4.497
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.669
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.4601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1266 before and 0.0824 after correction.
The Ratio of minimum to maximum transmission is 0.6110.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_description       plate
_exptl_crystal_F_000             467
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.323(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         6697
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0709
_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)+(0.1848P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.1981
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_full    0.932
_reflns_Friedel_fraction_max     0.928
_reflns_number_gt                6600
_reflns_number_total             6697
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02872g2.cif
_cod_data_source_block           cxy3077_0m
_cod_depositor_comments
'Adding full bibliography for 7711611--7711615.cif.'
_cod_database_code               7711612
_shelx_shelxl_version_number     2018/3
_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. Twinned data refinement
 Scales: 0.677(8)
 0.323(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C36(H36), C32(H32), C19(H19), C3(H3), C27(H27), C4(H4),
 C39(H39), C37(H37), C18(H18), C23(H23), C7(H7), C20(H20), C33(H33), C24(H24),
 C40(H40), C16(H16), C38(H38), C17(H17)
3.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C6(H6A,H6B,H6C), C15(H15A,H15B,H15C), C26(H26A,H26B,H26C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'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_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 0.56338(11) 0.48293(9) 0.52938(9) 0.0152(3) Uani 1 1 d . . . . .
O2 O 0.0010(7) 0.2306(5) 0.6294(5) 0.0231(10) Uani 1 1 d . . . . .
O1 O 1.0795(7) 0.8251(5) 0.4628(5) 0.0245(11) Uani 1 1 d . . . . .
O3 O 0.2608(7) 0.4902(6) -0.0437(5) 0.0256(11) Uani 1 1 d . . . . .
O4 O 0.7988(7) 0.4021(5) 1.0596(5) 0.0250(11) Uani 1 1 d . . . . .
N8 N 0.4378(7) 0.4937(6) 0.3449(6) 0.0176(11) Uani 1 1 d . . . . .
N2 N 0.7829(7) 0.3779(6) 0.3434(6) 0.0184(11) Uani 1 1 d . . . . .
N4 N 0.4294(7) 0.1603(6) 0.4759(6) 0.0193(11) Uani 1 1 d . . . . .
N9 N 0.5741(8) 0.6652(6) 0.8520(6) 0.0202(12) Uani 1 1 d . . . . .
N3 N 0.7815(7) 0.5735(6) 0.5336(6) 0.0173(11) Uani 1 1 d . . . . .
N10 N 0.6846(8) 0.4958(6) 0.7286(6) 0.0190(12) Uani 1 1 d . . . . .
N1 N 0.5994(7) 0.3082(6) 0.4319(6) 0.0164(12) Uani 1 1 d . . . . .
N7 N 0.4651(8) 0.7359(6) 0.4508(6) 0.0199(12) Uani 1 1 d . . . . .
N5 N 0.3526(7) 0.3702(6) 0.5167(6) 0.0183(11) Uani 1 1 d . . . . .
N6 N 0.5294(8) 0.6614(6) 0.6290(6) 0.0182(12) Uani 1 1 d . . . . .
C12 C 0.2384(9) 0.4341(7) 0.5406(7) 0.0205(14) Uani 1 1 d . . . . .
H12 H 0.239974 0.515639 0.531648 0.025 Uiso 1 1 calc R U . . .
C5 C 0.9896(9) 0.7366(8) 0.4836(8) 0.0210(14) Uani 1 1 d . . . . .
C1 C 0.6992(9) 0.2892(7) 0.3632(7) 0.0184(13) Uani 1 1 d . . . . .
C21 C 0.4988(9) 0.7520(7) 0.5764(7) 0.0177(13) Uani 1 1 d . . . . .
C13 C 0.1211(9) 0.3882(7) 0.5767(7) 0.0221(14) Uani 1 1 d . . . . .
H13 H 0.045566 0.438039 0.593790 0.026 Uiso 1 1 calc R U . . .
C34 C 0.7708(9) 0.4309(7) 0.9516(7) 0.0223(14) Uani 1 1 d . . . . .
C10 C 0.5366(9) 0.1871(7) 0.4308(7) 0.0175(13) Uani 1 1 d . . . . .
C14 C 0.1138(9) 0.2677(7) 0.5881(7) 0.0191(13) Uani 1 1 d . . . . .
C36 C 0.6801(10) 0.5240(8) 0.9459(7) 0.0227(15) Uani 1 1 d . . . . .
H36 H 0.643476 0.563647 1.016609 0.027 Uiso 1 1 calc R U . . .
C31 C 0.6436(9) 0.5587(7) 0.8371(7) 0.0191(14) Uani 1 1 d . . . . .
C32 C 0.7812(9) 0.4135(7) 0.7421(7) 0.0200(13) Uani 1 1 d . . . . .
H32 H 0.819839 0.376657 0.672220 0.024 Uiso 1 1 calc R U . . .
C28 C 0.4952(9) 0.8769(7) 0.6849(7) 0.0177(13) Uani 1 1 d . . . . .
C2 C 0.8198(8) 0.5179(7) 0.4234(7) 0.0184(13) Uani 1 1 d . . . . .
C19 C 0.7843(9) -0.0539(8) 0.2287(8) 0.0223(14) Uani 1 1 d . . . . .
H19 H 0.841009 -0.104572 0.180630 0.027 Uiso 1 1 calc R U . . .
C3 C 0.8652(9) 0.7062(8) 0.6275(7) 0.0198(13) Uani 1 1 d . . . . .
H3 H 0.848040 0.743934 0.710000 0.024 Uiso 1 1 calc R U . . .
C27 C 0.3709(9) 0.6160(7) 0.2092(7) 0.0187(13) Uani 1 1 d . . . . .
H27 H 0.366817 0.700180 0.207085 0.022 Uiso 1 1 calc R U . . .
C4 C 0.9729(9) 0.7881(8) 0.6093(8) 0.0221(14) Uani 1 1 d . . . . .
H4 H 1.034826 0.877884 0.680615 0.027 Uiso 1 1 calc R U . . .
C39 C 0.4719(10) 1.0942(7) 0.8070(8) 0.0226(15) Uani 1 1 d . . . . .
H39 H 0.463162 1.180727 0.813838 0.027 Uiso 1 1 calc R U . . .
C37 C 0.4997(9) 0.9430(7) 0.9143(7) 0.0224(15) Uani 1 1 d . . . . .
H37 H 0.506083 0.923896 0.989723 0.027 Uiso 1 1 calc R U . . .
C8 C 0.7060(8) 0.1477(7) 0.3162(7) 0.0173(13) Uani 1 1 d . . . . .
C18 C 0.6914(10) -0.1139(8) 0.2781(8) 0.0234(14) Uani 1 1 d . . . . .
H18 H 0.688826 -0.203820 0.265331 0.028 Uiso 1 1 calc R U . . .
C35 C 0.8928(11) 0.3067(8) 1.0691(8) 0.0281(16) Uani 1 1 d . . . . .
H35A H 0.835818 0.219661 0.984267 0.042 Uiso 1 1 calc R U . . .
H35B H 0.902737 0.293225 1.150908 0.042 Uiso 1 1 calc R U . . .
H35C H 1.003843 0.342625 1.078572 0.042 Uiso 1 1 calc R U . . .
C6 C 1.0895(10) 0.7769(8) 0.3302(8) 0.0245(15) Uani 1 1 d . . . . .
H6A H 0.977289 0.741299 0.254231 0.037 Uiso 1 1 calc R U . . .
H6B H 1.143946 0.704521 0.319256 0.037 Uiso 1 1 calc R U . . .
H6C H 1.153911 0.852170 0.326974 0.037 Uiso 1 1 calc R U . . .
C23 C 0.3802(8) 0.3783(7) 0.2223(7) 0.0183(13) Uani 1 1 d . . . . .
H23 H 0.380607 0.294590 0.226305 0.022 Uiso 1 1 calc R U . . .
C7 C 0.9172(9) 0.5991(8) 0.3927(7) 0.0215(14) Uani 1 1 d . . . . .
H7 H 0.933470 0.559959 0.309906 0.026 Uiso 1 1 calc R U . . .
C15 C -0.0054(10) 0.1086(8) 0.6459(8) 0.0257(15) Uani 1 1 d . . . . .
H15A H -0.036490 0.030483 0.555226 0.039 Uiso 1 1 calc R U . . .
H15B H -0.088027 0.095868 0.681293 0.039 Uiso 1 1 calc R U . . .
H15C H 0.103859 0.116241 0.712379 0.039 Uiso 1 1 calc R U . . .
C20 C 0.7955(9) 0.0797(7) 0.2487(7) 0.0203(14) Uani 1 1 d . . . . .
H20 H 0.861111 0.122092 0.217618 0.024 Uiso 1 1 calc R U . . .
C33 C 0.8276(9) 0.3791(8) 0.8499(7) 0.0219(14) Uani 1 1 d . . . . .
H33 H 0.896995 0.321243 0.854466 0.026 Uiso 1 1 calc R U . . .
C25 C 0.3189(9) 0.4977(8) 0.0846(7) 0.0205(14) Uani 1 1 d . . . . .
C26 C 0.2446(11) 0.6151(8) -0.0518(8) 0.0294(17) Uani 1 1 d . . . . .
H26A H 0.202923 0.597946 -0.149704 0.044 Uiso 1 1 calc R U . . .
H26B H 0.353275 0.683779 0.002696 0.044 Uiso 1 1 calc R U . . .
H26C H 0.166607 0.648071 -0.013921 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3212(9) 0.3750(7) 0.0929(7) 0.0230(14) Uani 1 1 d . . . . .
H24 H 0.282652 0.291239 0.010397 0.028 Uiso 1 1 calc R U . . .
C30 C 0.5406(9) 0.7154(7) 0.7632(7) 0.0187(13) Uani 1 1 d . . . . .
C22 C 0.4287(9) 0.6118(7) 0.3368(7) 0.0194(13) Uani 1 1 d . . . . .
C40 C 0.4757(10) 0.9992(8) 0.6863(8) 0.0228(14) Uani 1 1 d . . . . .
H40 H 0.465531 1.017325 0.609685 0.027 Uiso 1 1 calc R U . . .
C11 C 0.3386(9) 0.2457(7) 0.5166(7) 0.0185(13) Uani 1 1 d . . . . .
C9 C 0.6114(9) 0.0870(8) 0.3650(7) 0.0199(14) Uani 1 1 d . . . . .
C16 C 0.2219(9) 0.1948(7) 0.5537(7) 0.0191(13) Uani 1 1 d . . . . .
H16 H 0.215769 0.109761 0.555627 0.023 Uiso 1 1 calc R U . . .
C38 C 0.4804(10) 1.0673(7) 0.9168(8) 0.0234(15) Uani 1 1 d . . . . .
H38 H 0.473032 1.133909 0.995280 0.028 Uiso 1 1 calc R U . . .
C17 C 0.6016(9) -0.0449(7) 0.3460(7) 0.0200(14) Uani 1 1 d . . . . .
H17 H 0.536637 -0.086853 0.377791 0.024 Uiso 1 1 calc R U . . .
C29 C 0.5089(9) 0.8496(7) 0.7971(8) 0.0216(14) Uani 1 1 d . . . . .
P1 P 0.1098(2) 0.98272(19) 0.03709(18) 0.0225(4) Uani 1 1 d . . . . .
F1 F 0.1357(6) 0.8547(5) -0.0720(5) 0.0311(10) Uani 1 1 d . . . . .
F2 F 0.3067(6) 1.0531(5) 0.1148(5) 0.0296(10) Uani 1 1 d . . . . .
F3 F 0.0941(7) 1.0538(5) -0.0635(5) 0.0344(11) Uani 1 1 d . . . . .
F4 F 0.0860(7) 1.1129(6) 0.1464(6) 0.0396(12) Uani 1 1 d . . . . .
F5 F 0.1257(8) 0.9122(6) 0.1370(5) 0.0411(13) Uani 1 1 d . . . . .
F6 F -0.0880(6) 0.9145(6) -0.0422(6) 0.0444(13) Uani 1 1 d . . . . .
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'
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
N8 Cr1 N10 172.7(2) . . ?
N3 Cr1 N8 87.5(2) . . ?
N3 Cr1 N10 93.0(2) . . ?
N3 Cr1 N5 173.0(2) . . ?
N1 Cr1 N8 93.1(2) . . ?
N1 Cr1 N3 86.5(2) . . ?
N1 Cr1 N10 94.2(2) . . ?
N1 Cr1 N5 86.6(2) . . ?
N1 Cr1 N6 179.4(3) . . ?
N5 Cr1 N8 94.0(2) . . ?
N5 Cr1 N10 86.3(2) . . ?
N6 Cr1 N8 87.0(2) . . ?
N6 Cr1 N3 92.9(2) . . ?
N6 Cr1 N10 85.7(2) . . ?
N6 Cr1 N5 94.1(2) . . ?
C14 O2 C15 117.6(6) . . ?
C5 O1 C6 117.8(6) . . ?
C25 O3 C26 116.6(6) . . ?
C34 O4 C35 117.5(6) . . ?
C23 N8 Cr1 118.1(5) . . ?
C23 N8 C22 117.1(6) . . ?
C22 N8 Cr1 124.2(5) . . ?
C1 N2 C2 122.5(6) . . ?
C10 N4 C11 123.6(6) . . ?
C30 N9 C31 123.0(6) . . ?
C2 N3 Cr1 120.8(5) . . ?
C2 N3 C3 117.2(6) . . ?
C3 N3 Cr1 119.6(5) . . ?
C31 N10 Cr1 123.6(5) . . ?
C32 N10 Cr1 117.8(5) . . ?
C32 N10 C31 117.0(6) . . ?
C1 N1 Cr1 125.2(5) . . ?
C1 N1 C10 109.6(6) . . ?
C10 N1 Cr1 125.1(5) . . ?
C21 N7 C22 124.4(6) . . ?
C12 N5 Cr1 117.8(5) . . ?
C12 N5 C11 117.2(6) . . ?
C11 N5 Cr1 123.3(5) . . ?
C21 N6 Cr1 124.9(5) . . ?
C21 N6 C30 109.4(6) . . ?
C30 N6 Cr1 125.6(5) . . ?
N5 C12 H12 118.0 . . ?
N5 C12 C13 124.0(7) . . ?
C13 C12 H12 118.0 . . ?
O1 C5 C4 116.7(6) . . ?
O1 C5 C7 125.1(7) . . ?
C7 C5 C4 118.2(7) . . ?
N2 C1 N1 128.5(6) . . ?
N2 C1 C8 122.8(6) . . ?
N1 C1 C8 108.7(6) . . ?
N7 C21 N6 128.9(7) . . ?
N7 C21 C28 121.8(6) . . ?
N6 C21 C28 109.1(6) . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(7) . . ?
C14 C13 H13 120.3 . . ?
O4 C34 C36 116.0(6) . . ?
O4 C34 C33 125.5(7) . . ?
C33 C34 C36 118.5(7) . . ?
N4 C10 N1 128.7(6) . . ?
N4 C10 C9 123.3(6) . . ?
N1 C10 C9 107.9(6) . . ?
O2 C14 C13 116.7(6) . . ?
O2 C14 C16 125.6(7) . . ?
C13 C14 C16 117.7(7) . . ?
C34 C36 H36 120.0 . . ?
C31 C36 C34 120.1(6) . . ?
C31 C36 H36 120.0 . . ?
N9 C31 C36 115.1(6) . . ?
N10 C31 N9 123.7(6) . . ?
N10 C31 C36 121.0(6) . . ?
N10 C32 H32 117.7 . . ?
N10 C32 C33 124.5(6) . . ?
C33 C32 H32 117.7 . . ?
C40 C28 C21 131.9(6) . . ?
C40 C28 C29 122.1(7) . . ?
C29 C28 C21 105.9(6) . . ?
N2 C2 C7 115.2(6) . . ?
N3 C2 N2 123.2(6) . . ?
N3 C2 C7 121.2(6) . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.1(7) . . ?
C20 C19 H19 119.4 . . ?
N3 C3 H3 118.3 . . ?
N3 C3 C4 123.5(6) . . ?
C4 C3 H3 118.3 . . ?
C25 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C22 C27 C25 120.4(7) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.7(7) . . ?
C3 C4 H4 120.6 . . ?
C40 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
C38 C39 C40 122.5(7) . . ?
C38 C37 H37 121.5 . . ?
C29 C37 H37 121.5 . . ?
C29 C37 C38 117.0(7) . . ?
C20 C8 C1 131.3(7) . . ?
C20 C8 C9 122.0(7) . . ?
C9 C8 C1 106.4(6) . . ?
C19 C18 H18 119.2 . . ?
C19 C18 C17 121.6(7) . . ?
C17 C18 H18 119.2 . . ?
O4 C35 H35A 109.5 . . ?
O4 C35 H35B 109.5 . . ?
O4 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O1 C6 H6A 109.5 . . ?
O1 C6 H6B 109.5 . . ?
O1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N8 C23 H23 117.9 . . ?
N8 C23 C24 124.1(7) . . ?
C24 C23 H23 117.9 . . ?
C5 C7 C2 119.7(6) . . ?
C5 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C20 H20 121.6 . . ?
C8 C20 C19 116.9(7) . . ?
C8 C20 H20 121.6 . . ?
C34 C33 H33 120.8 . . ?
C32 C33 C34 118.3(7) . . ?
C32 C33 H33 120.8 . . ?
O3 C25 C27 125.3(7) . . ?
O3 C25 C24 117.0(6) . . ?
C27 C25 C24 117.6(6) . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C24 C25 118.9(6) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
N9 C30 N6 129.4(7) . . ?
N9 C30 C29 122.5(6) . . ?
N6 C30 C29 108.1(6) . . ?
N8 C22 N7 124.3(6) . . ?
N8 C22 C27 121.8(6) . . ?
N7 C22 C27 113.7(6) . . ?
C28 C40 C39 116.1(7) . . ?
C28 C40 H40 122.0 . . ?
C39 C40 H40 122.0 . . ?
N4 C11 N5 124.3(6) . . ?
N4 C11 C16 115.0(6) . . ?
N5 C11 C16 120.7(6) . . ?
C8 C9 C10 107.1(6) . . ?
C17 C9 C10 131.9(7) . . ?
C17 C9 C8 121.0(6) . . ?
C14 C16 H16 119.7 . . ?
C11 C16 C14 120.7(7) . . ?
C11 C16 H16 119.7 . . ?
C39 C38 C37 121.0(7) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C18 C17 H17 121.3 . . ?
C9 C17 C18 117.3(6) . . ?
C9 C17 H17 121.3 . . ?
C28 C29 C30 106.9(6) . . ?
C37 C29 C28 121.2(7) . . ?
C37 C29 C30 131.8(7) . . ?
F1 P1 F2 89.7(3) . . ?
F1 P1 F3 89.6(3) . . ?
F1 P1 F4 179.0(3) . . ?
F1 P1 F6 90.7(3) . . ?
F2 P1 F3 89.6(3) . . ?
F2 P1 F4 89.6(3) . . ?
F2 P1 F6 178.8(3) . . ?
F3 P1 F6 89.2(3) . . ?
F4 P1 F3 89.7(3) . . ?
F4 P1 F6 90.0(3) . . ?
F5 P1 F1 90.3(3) . . ?
F5 P1 F2 90.3(3) . . ?
F5 P1 F3 179.9(3) . . ?
F5 P1 F4 90.3(3) . . ?
F5 P1 F6 90.9(3) . . ?
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 N8 2.078(6) . ?
Cr1 N3 2.068(6) . ?
Cr1 N10 2.097(6) . ?
Cr1 N1 1.965(6) . ?
Cr1 N5 2.068(6) . ?
Cr1 N6 1.995(6) . ?
O2 C14 1.341(9) . ?
O2 C15 1.437(10) . ?
O1 C5 1.342(9) . ?
O1 C6 1.442(9) . ?
O3 C25 1.341(9) . ?
O3 C26 1.448(10) . ?
O4 C34 1.342(9) . ?
O4 C35 1.444(9) . ?
N8 C23 1.357(9) . ?
N8 C22 1.362(10) . ?
N2 C1 1.306(10) . ?
N2 C2 1.396(9) . ?
N4 C10 1.294(9) . ?
N4 C11 1.374(10) . ?
N9 C31 1.384(10) . ?
N9 C30 1.302(9) . ?
N3 C2 1.358(9) . ?
N3 C3 1.364(10) . ?
N10 C31 1.371(9) . ?
N10 C32 1.347(10) . ?
N1 C1 1.367(9) . ?
N1 C10 1.390(9) . ?
N7 C21 1.296(9) . ?
N7 C22 1.390(9) . ?
N5 C12 1.358(10) . ?
N5 C11 1.375(9) . ?
N6 C21 1.367(9) . ?
N6 C30 1.379(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.369(11) . ?
C5 C4 1.399(10) . ?
C5 C7 1.386(10) . ?
C1 C8 1.472(10) . ?
C21 C28 1.479(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(11) . ?
C34 C36 1.397(11) . ?
C34 C33 1.383(10) . ?
C10 C9 1.462(10) . ?
C14 C16 1.399(10) . ?
C36 H36 0.9500 . ?
C36 C31 1.385(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.372(10) . ?
C28 C40 1.386(11) . ?
C28 C29 1.398(10) . ?
C2 C7 1.405(10) . ?
C19 H19 0.9500 . ?
C19 C18 1.394(11) . ?
C19 C20 1.400(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(11) . ?
C27 H27 0.9500 . ?
C27 C25 1.392(10) . ?
C27 C22 1.391(10) . ?
C4 H4 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.396(11) . ?
C39 C38 1.378(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.404(11) . ?
C37 C29 1.384(11) . ?
C8 C20 1.392(10) . ?
C8 C9 1.403(10) . ?
C18 H18 0.9500 . ?
C18 C17 1.401(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.373(10) . ?
C7 H7 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C20 H20 0.9500 . ?
C33 H33 0.9500 . ?
C25 C24 1.406(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24 H24 0.9500 . ?
C30 C29 1.480(10) . ?
C40 H40 0.9500 . ?
C11 C16 1.396(10) . ?
C9 C17 1.386(11) . ?
C16 H16 0.9500 . ?
C38 H38 0.9500 . ?
C17 H17 0.9500 . ?
P1 F1 1.599(5) . ?
P1 F2 1.604(5) . ?
P1 F3 1.607(5) . ?
P1 F4 1.605(5) . ?
P1 F5 1.595(5) . ?
P1 F6 1.608(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 N8 C23 C24 -168.3(6) . . . . ?
Cr1 N8 C22 N7 -16.5(10) . . . . ?
Cr1 N8 C22 C27 167.6(5) . . . . ?
Cr1 N3 C2 N2 -36.8(9) . . . . ?
Cr1 N3 C2 C7 150.8(5) . . . . ?
Cr1 N3 C3 C4 -156.5(6) . . . . ?
Cr1 N10 C31 N9 -28.2(9) . . . . ?
Cr1 N10 C31 C36 156.0(5) . . . . ?
Cr1 N10 C32 C33 -159.5(6) . . . . ?
Cr1 N1 C1 N2 -3.0(10) . . . . ?
Cr1 N1 C1 C8 174.5(4) . . . . ?
Cr1 N1 C10 N4 9.3(10) . . . . ?
Cr1 N1 C10 C9 -171.7(4) . . . . ?
Cr1 N5 C12 C13 -159.8(6) . . . . ?
Cr1 N5 C11 N4 -24.0(9) . . . . ?
Cr1 N5 C11 C16 158.8(5) . . . . ?
Cr1 N6 C21 N7 9.6(11) . . . . ?
Cr1 N6 C21 C28 -175.2(5) . . . . ?
Cr1 N6 C30 N9 -0.1(11) . . . . ?
Cr1 N6 C30 C29 179.3(5) . . . . ?
O2 C14 C16 C11 -177.7(6) . . . . ?
O1 C5 C4 C3 171.8(6) . . . . ?
O1 C5 C7 C2 -177.3(7) . . . . ?
O3 C25 C24 C23 179.8(7) . . . . ?
O4 C34 C36 C31 -179.2(7) . . . . ?
O4 C34 C33 C32 176.8(7) . . . . ?
N8 C23 C24 C25 -0.2(11) . . . . ?
N2 C1 C8 C20 1.3(12) . . . . ?
N2 C1 C8 C9 175.5(6) . . . . ?
N2 C2 C7 C5 -166.6(7) . . . . ?
N4 C10 C9 C8 173.6(6) . . . . ?
N4 C10 C9 C17 -6.1(12) . . . . ?
N4 C11 C16 C14 -175.7(6) . . . . ?
N9 C30 C29 C28 173.9(7) . . . . ?
N9 C30 C29 C37 -3.1(13) . . . . ?
N3 C2 C7 C5 6.4(10) . . . . ?
N3 C3 C4 C5 4.7(11) . . . . ?
N10 C32 C33 C34 0.6(11) . . . . ?
N1 C1 C8 C20 -176.4(7) . . . . ?
N1 C1 C8 C9 -2.2(7) . . . . ?
N1 C10 C9 C8 -5.5(7) . . . . ?
N1 C10 C9 C17 174.9(7) . . . . ?
N7 C21 C28 C40 -7.3(12) . . . . ?
N7 C21 C28 C29 170.1(7) . . . . ?
N5 C12 C13 C14 -1.1(11) . . . . ?
N5 C11 C16 C14 1.7(10) . . . . ?
N6 C21 C28 C40 177.1(7) . . . . ?
N6 C21 C28 C29 -5.6(8) . . . . ?
N6 C30 C29 C28 -5.5(8) . . . . ?
N6 C30 C29 C37 177.5(8) . . . . ?
C12 N5 C11 N4 170.8(6) . . . . ?
C12 N5 C11 C16 -6.3(9) . . . . ?
C12 C13 C14 O2 177.3(6) . . . . ?
C12 C13 C14 C16 -3.7(10) . . . . ?
C1 N2 C2 N3 4.4(10) . . . . ?
C1 N2 C2 C7 177.3(6) . . . . ?
C1 N1 C10 N4 -174.9(7) . . . . ?
C1 N1 C10 C9 4.1(7) . . . . ?
C1 C8 C20 C19 174.7(7) . . . . ?
C1 C8 C9 C10 4.6(7) . . . . ?
C1 C8 C9 C17 -175.7(6) . . . . ?
C21 N7 C22 N8 -6.0(12) . . . . ?
C21 N7 C22 C27 170.2(7) . . . . ?
C21 N6 C30 N9 -177.3(7) . . . . ?
C21 N6 C30 C29 2.0(8) . . . . ?
C21 C28 C40 C39 177.5(7) . . . . ?
C21 C28 C29 C37 -176.1(7) . . . . ?
C21 C28 C29 C30 6.5(8) . . . . ?
C13 C14 C16 C11 3.4(10) . . . . ?
C34 C36 C31 N9 -171.3(7) . . . . ?
C34 C36 C31 N10 4.7(11) . . . . ?
C10 N4 C11 N5 -1.2(10) . . . . ?
C10 N4 C11 C16 176.1(6) . . . . ?
C10 N1 C1 N2 -178.8(7) . . . . ?
C10 N1 C1 C8 -1.3(7) . . . . ?
C10 C9 C17 C18 -179.6(7) . . . . ?
C36 C34 C33 C32 -5.0(10) . . . . ?
C31 N9 C30 N6 15.9(12) . . . . ?
C31 N9 C30 C29 -163.4(7) . . . . ?
C31 N10 C32 C33 6.3(10) . . . . ?
C32 N10 C31 N9 166.8(7) . . . . ?
C32 N10 C31 C36 -8.9(10) . . . . ?
C2 N2 C1 N1 18.2(11) . . . . ?
C2 N2 C1 C8 -159.0(6) . . . . ?
C2 N3 C3 C4 6.2(10) . . . . ?
C19 C18 C17 C9 -1.3(11) . . . . ?
C3 N3 C2 N2 160.7(7) . . . . ?
C3 N3 C2 C7 -11.7(10) . . . . ?
C27 C25 C24 C23 -2.6(10) . . . . ?
C4 C5 C7 C2 4.7(11) . . . . ?
C8 C9 C17 C18 0.8(10) . . . . ?
C18 C19 C20 C8 -1.8(10) . . . . ?
C35 O4 C34 C36 -179.7(7) . . . . ?
C35 O4 C34 C33 -1.5(11) . . . . ?
C6 O1 C5 C4 -175.9(7) . . . . ?
C6 O1 C5 C7 6.0(10) . . . . ?
C23 N8 C22 N7 172.7(7) . . . . ?
C23 N8 C22 C27 -3.2(10) . . . . ?
C7 C5 C4 C3 -10.0(11) . . . . ?
C15 O2 C14 C13 -178.2(6) . . . . ?
C15 O2 C14 C16 2.8(10) . . . . ?
C20 C19 C18 C17 1.9(11) . . . . ?
C20 C8 C9 C10 179.4(6) . . . . ?
C20 C8 C9 C17 -0.8(10) . . . . ?
C33 C34 C36 C31 2.4(11) . . . . ?
C25 C27 C22 N8 0.5(11) . . . . ?
C25 C27 C22 N7 -175.8(7) . . . . ?
C26 O3 C25 C27 -2.9(11) . . . . ?
C26 O3 C25 C24 174.5(7) . . . . ?
C30 N9 C31 N10 0.2(11) . . . . ?
C30 N9 C31 C36 176.2(7) . . . . ?
C30 N6 C21 N7 -173.1(7) . . . . ?
C30 N6 C21 C28 2.1(8) . . . . ?
C22 N8 C23 C24 3.1(10) . . . . ?
C22 N7 C21 N6 10.3(12) . . . . ?
C22 N7 C21 C28 -164.4(7) . . . . ?
C22 C27 C25 O3 179.8(7) . . . . ?
C22 C27 C25 C24 2.4(10) . . . . ?
C40 C28 C29 C37 1.6(12) . . . . ?
C40 C28 C29 C30 -175.8(7) . . . . ?
C40 C39 C38 C37 2.4(12) . . . . ?
C11 N4 C10 N1 9.9(11) . . . . ?
C11 N4 C10 C9 -169.0(6) . . . . ?
C11 N5 C12 C13 6.2(10) . . . . ?
C9 C8 C20 C19 1.3(10) . . . . ?
C38 C39 C40 C28 -2.5(11) . . . . ?
C38 C37 C29 C28 -1.6(11) . . . . ?
C38 C37 C29 C30 175.0(8) . . . . ?
C29 C28 C40 C39 0.5(11) . . . . ?
C29 C37 C38 C39 -0.3(11) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.677(8)
2 0.323(8)
