#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:29:15 +0300 (Fri, 05 May 2023) $
#$Revision: 283327 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/16/7711611.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_7711611
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, 0.341(H2 O)'
_chemical_formula_sum            'C40 H32.69 Cr F6 N10 O4.34 P'
_chemical_formula_weight         919.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-07-19 deposited with the CCDC.	2022-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.583(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7669(7)
_cell_length_b                   20.9991(12)
_cell_length_c                   15.8721(9)
_cell_measurement_reflns_used    9448
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.38
_cell_measurement_theta_min      3.59
_cell_volume                     4078.2(4)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_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 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0546
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            76035
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.477
_diffrn_reflns_theta_min         3.588
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.11
_diffrn_source_power             0.0555
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.417
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1423 before and 0.0775 after correction.
The Ratio of minimum to maximum transmission is 0.5723.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       block
_exptl_crystal_F_000             1882
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         7491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0564P)²+2.4693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.0989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7184
_reflns_number_total             7491
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02872g2.cif
_cod_data_source_block           cxy3289_0m
_cod_depositor_comments
'Adding full bibliography for 7711611--7711615.cif.'
_cod_database_code               7711611
_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.
;
_shelx_estimated_absorpt_t_max   0.520
_shelx_estimated_absorpt_t_min   0.357
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Sof(O5)=Sof(H5A)=Sof(H5B)=FVAR(1)
3.a Free rotating group:
 O5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C17(H17),
 C18(H18), C21(H21), C22(H22), C24(H24), C25(H25), C30(H30), C31(H31), C32(H32),
  C33(H33), C36(H36), C38(H38), C39(H39)
3.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C20(H20A,H20B,H20C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.32195(2) 0.65176(2) 0.64725(2) 0.01643(9) Uani 1 1 d . . . . .
P1 P 0.77704(4) 0.65295(2) 0.84920(3) 0.02467(12) Uani 1 1 d . . . . .
F1 F 0.86026(11) 0.70768(6) 0.89669(8) 0.0430(3) Uani 1 1 d . . . . .
F2 F 0.67761(11) 0.70212(6) 0.83187(10) 0.0482(3) Uani 1 1 d . . . . .
F3 F 0.79585(9) 0.67314(6) 0.75729(7) 0.0361(3) Uani 1 1 d . . . . .
F4 F 0.75872(11) 0.63305(6) 0.94119(8) 0.0407(3) Uani 1 1 d . . . . .
F5 F 0.87598(10) 0.60359(6) 0.86596(8) 0.0384(3) Uani 1 1 d . . . . .
F6 F 0.69301(10) 0.59915(6) 0.79997(8) 0.0425(3) Uani 1 1 d . . . . .
O1 O 0.52781(11) 0.57075(6) 0.96242(8) 0.0268(3) Uani 1 1 d . . . . .
O2 O 0.68156(10) 0.71350(6) 0.57427(8) 0.0262(3) Uani 1 1 d . . . . .
N1 N 0.24330(12) 0.63728(7) 0.51204(9) 0.0225(3) Uani 1 1 d . . . . .
O3 O 0.14093(14) 0.49709(7) 0.38580(9) 0.0408(4) Uani 1 1 d . . . . .
N3 N 0.40357(12) 0.78742(7) 0.76690(10) 0.0242(3) Uani 1 1 d . . . . .
N4 N 0.40999(11) 0.67199(7) 0.77781(9) 0.0185(3) Uani 1 1 d . . . . .
N5 N 0.33943(12) 0.74303(7) 0.62027(9) 0.0201(3) Uani 1 1 d . . . . .
N6 N 0.46785(11) 0.62339(7) 0.62300(9) 0.0190(3) Uani 1 1 d . . . . .
N7 N 0.44352(12) 0.50875(7) 0.63114(10) 0.0231(3) Uani 1 1 d . . . . .
N8 N 0.16050(12) 0.57394(7) 0.75138(10) 0.0231(3) Uani 1 1 d . . . . .
N9 N 0.17390(11) 0.67203(7) 0.67455(9) 0.0202(3) Uani 1 1 d . . . . .
O4 O -0.00360(11) 0.81234(7) 0.65369(10) 0.0334(3) Uani 1 1 d . . . . .
N11 N 0.30093(11) 0.56183(7) 0.67750(9) 0.0190(3) Uani 1 1 d . . . . .
C1 C 0.20687(16) 0.57807(9) 0.48579(13) 0.0297(4) Uani 1 1 d . . . . .
H1 H 0.203997 0.547867 0.529637 0.036 Uiso 1 1 calc R U . . .
C2 C 0.17348(17) 0.55881(10) 0.39877(13) 0.0332(4) Uani 1 1 d . . . . .
C3 C 0.12069(19) 0.47281(12) 0.29735(14) 0.0427(5) Uani 1 1 d . . . . .
H3A H 0.056641 0.494164 0.258644 0.064 Uiso 1 1 calc R U . . .
H3B H 0.107156 0.426868 0.297115 0.064 Uiso 1 1 calc R U . . .
H3C H 0.184560 0.480955 0.276352 0.064 Uiso 1 1 calc R U . . .
C4 C 0.1766(2) 0.60158(11) 0.33393(14) 0.0421(5) Uani 1 1 d . . . . .
H4 H 0.156521 0.589413 0.273785 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2097(2) 0.66227(11) 0.35931(13) 0.0388(5) Uani 1 1 d . . . . .
H5 H 0.211433 0.692881 0.315655 0.047 Uiso 1 1 calc R U . . .
C6 C 0.24119(15) 0.68063(9) 0.44779(12) 0.0260(4) Uani 1 1 d . . . . .
N12 N 0.26164(13) 0.74472(8) 0.46202(10) 0.0266(3) Uani 1 1 d . . . . .
C8 C 0.30017(14) 0.77104(9) 0.53771(12) 0.0227(4) Uani 1 1 d . . . . .
C9 C 0.30272(15) 0.84038(9) 0.54809(13) 0.0262(4) Uani 1 1 d . . . . .
C10 C 0.26745(17) 0.88884(10) 0.48673(14) 0.0339(4) Uani 1 1 d . . . . .
H10 H 0.240618 0.879981 0.425643 0.041 Uiso 1 1 calc R U . . .
C11 C 0.27314(19) 0.95059(10) 0.51859(17) 0.0419(5) Uani 1 1 d . . . . .
H11 H 0.248218 0.984696 0.478565 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3145(2) 0.96374(10) 0.60777(17) 0.0441(6) Uani 1 1 d . . . . .
H12 H 0.318901 1.006736 0.627094 0.053 Uiso 1 1 calc R U . . .
C13 C 0.34964(19) 0.91538(9) 0.66952(15) 0.0355(5) Uani 1 1 d . . . . .
H13 H 0.377199 0.924306 0.730544 0.043 Uiso 1 1 calc R U . . .
C14 C 0.34238(16) 0.85318(8) 0.63734(13) 0.0266(4) Uani 1 1 d . . . . .
C15 C 0.36579(14) 0.79143(8) 0.68285(12) 0.0219(4) Uani 1 1 d . . . . .
C16 C 0.43066(14) 0.73108(8) 0.81368(11) 0.0209(3) Uani 1 1 d . . . . .
C17 C 0.48436(15) 0.73831(9) 0.90311(12) 0.0244(4) Uani 1 1 d . . . . .
H17 H 0.496893 0.780017 0.927057 0.029 Uiso 1 1 calc R U . . .
C18 C 0.51955(15) 0.68703(9) 0.95742(11) 0.0246(4) Uani 1 1 d . . . . .
H18 H 0.555667 0.692539 1.018185 0.029 Uiso 1 1 calc R U . . .
C19 C 0.50036(14) 0.62685(8) 0.92019(11) 0.0214(3) Uani 1 1 d . . . . .
C20 C 0.58345(18) 0.57424(10) 1.05447(12) 0.0329(4) Uani 1 1 d . . . . .
H20A H 0.652866 0.596858 1.063135 0.049 Uiso 1 1 calc R U . . .
H20B H 0.597712 0.531096 1.078552 0.049 Uiso 1 1 calc R U . . .
H20C H 0.537822 0.597158 1.084685 0.049 Uiso 1 1 calc R U . . .
C21 C 0.44735(14) 0.62183(8) 0.83131(11) 0.0207(3) Uani 1 1 d . . . . .
H21 H 0.436500 0.580409 0.806239 0.025 Uiso 1 1 calc R U . . .
C22 C 0.53440(14) 0.67012(8) 0.61125(11) 0.0209(3) Uani 1 1 d . . . . .
H22 H 0.517288 0.712647 0.622895 0.025 Uiso 1 1 calc R U . . .
C23 C 0.62626(14) 0.66005(8) 0.58324(11) 0.0220(4) Uani 1 1 d . . . . .
C24 C 0.65179(15) 0.59835(9) 0.56551(13) 0.0287(4) Uani 1 1 d . . . . .
H24 H 0.711972 0.589609 0.543323 0.034 Uiso 1 1 calc R U . . .
C25 C 0.58673(16) 0.55008(9) 0.58123(13) 0.0282(4) Uani 1 1 d . . . . .
H25 H 0.604081 0.507265 0.571269 0.034 Uiso 1 1 calc R U . . .
C26 C 0.49618(14) 0.56218(8) 0.61133(11) 0.0215(3) Uani 1 1 d . . . . .
C27 C 0.36140(14) 0.50987(8) 0.66323(11) 0.0209(3) Uani 1 1 d . . . . .
C28 C 0.31924(15) 0.45214(8) 0.69517(11) 0.0234(4) Uani 1 1 d . . . . .
C29 C 0.23834(14) 0.47159(8) 0.73208(11) 0.0233(4) Uani 1 1 d . . . . .
C30 C 0.18219(16) 0.42800(9) 0.76920(13) 0.0295(4) Uani 1 1 d . . . . .
H30 H 0.126273 0.441235 0.794008 0.035 Uiso 1 1 calc R U . . .
C31 C 0.21149(17) 0.36430(10) 0.76838(14) 0.0340(4) Uani 1 1 d . . . . .
H31 H 0.174526 0.333341 0.792954 0.041 Uiso 1 1 calc R U . . .
C32 C 0.29351(19) 0.34483(9) 0.73248(14) 0.0350(5) Uani 1 1 d . . . . .
H32 H 0.311959 0.300959 0.733380 0.042 Uiso 1 1 calc R U . . .
C33 C 0.34915(17) 0.38860(9) 0.69518(13) 0.0305(4) Uani 1 1 d . . . . .
H33 H 0.405414 0.375466 0.670684 0.037 Uiso 1 1 calc R U . . .
C34 C 0.22820(13) 0.54121(8) 0.72128(11) 0.0203(3) Uani 1 1 d . . . . .
C35 C 0.13521(14) 0.63728(9) 0.73126(11) 0.0220(3) Uani 1 1 d . . . . .
C36 C 0.12501(14) 0.72913(9) 0.64676(11) 0.0232(4) Uani 1 1 d . . . . .
H36 H 0.146585 0.751754 0.602622 0.028 Uiso 1 1 calc R U . . .
C37 C 0.04595(15) 0.75552(9) 0.67955(13) 0.0262(4) Uani 1 1 d . . . . .
C38 C 0.01490(15) 0.72277(9) 0.74539(13) 0.0292(4) Uani 1 1 d . . . . .
H38 H -0.035123 0.741125 0.772712 0.035 Uiso 1 1 calc R U . . .
C39 C 0.05830(15) 0.66370(9) 0.76945(13) 0.0261(4) Uani 1 1 d . . . . .
H39 H 0.036188 0.640171 0.812565 0.031 Uiso 1 1 calc R U . . .
C40 C 0.02521(18) 0.84641(10) 0.58505(15) 0.0360(5) Uani 1 1 d . . . . .
H40A H 0.102063 0.859362 0.605689 0.054 Uiso 1 1 calc R U . . .
H40B H -0.021065 0.884294 0.569166 0.054 Uiso 1 1 calc R U . . .
H40C H 0.014303 0.818831 0.533451 0.054 Uiso 1 1 calc R U . . .
C41 C 0.77454(16) 0.70624(10) 0.54200(14) 0.0343(4) Uani 1 1 d . . . . .
H41A H 0.828538 0.678809 0.582000 0.051 Uiso 1 1 calc R U . . .
H41B H 0.807010 0.748086 0.538457 0.051 Uiso 1 1 calc R U . . .
H41C H 0.751830 0.686859 0.483423 0.051 Uiso 1 1 calc R U . . .
O5 O 0.4356(3) 0.60560(17) 0.3990(2) 0.0276(13) Uani 0.341(5) 1 d G . P . .
H5A H 0.472535 0.574869 0.384241 0.041 Uiso 0.341(5) 1 d G U P . .
H5B H 0.400252 0.623102 0.349276 0.041 Uiso 0.341(5) 1 d G U P . .
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
N4 Cr1 N1 174.62(6) . . ?
N4 Cr1 N9 90.87(5) . . ?
N5 Cr1 N1 88.28(6) . . ?
N5 Cr1 N4 87.49(6) . . ?
N5 Cr1 N6 94.26(6) . . ?
N5 Cr1 N9 90.69(6) . . ?
N6 Cr1 N1 87.83(6) . . ?
N6 Cr1 N4 89.16(5) . . ?
N6 Cr1 N9 175.05(6) . . ?
N9 Cr1 N1 92.51(6) . . ?
N11 Cr1 N1 92.91(6) . . ?
N11 Cr1 N4 91.43(6) . . ?
N11 Cr1 N5 177.61(6) . . ?
N11 Cr1 N6 87.85(6) . . ?
N11 Cr1 N9 87.20(6) . . ?
F1 P1 F3 89.26(7) . . ?
F2 P1 F1 90.29(8) . . ?
F2 P1 F3 89.46(7) . . ?
F2 P1 F4 90.57(7) . . ?
F2 P1 F6 89.04(8) . . ?
F4 P1 F1 90.46(7) . . ?
F4 P1 F3 179.72(8) . . ?
F4 P1 F6 90.51(7) . . ?
F5 P1 F1 90.02(7) . . ?
F5 P1 F2 179.64(9) . . ?
F5 P1 F3 90.38(7) . . ?
F5 P1 F4 89.60(7) . . ?
F5 P1 F6 90.64(7) . . ?
F6 P1 F1 178.83(8) . . ?
F6 P1 F3 89.77(7) . . ?
C19 O1 C20 116.36(14) . . ?
C23 O2 C41 117.41(15) . . ?
C1 N1 Cr1 117.84(12) . . ?
C1 N1 C6 116.93(16) . . ?
C6 N1 Cr1 124.46(12) . . ?
C2 O3 C3 116.46(18) . . ?
C15 N3 C16 125.02(15) . . ?
C16 N4 Cr1 125.69(12) . . ?
C21 N4 Cr1 117.12(11) . . ?
C21 N4 C16 117.18(14) . . ?
C8 N5 Cr1 125.22(12) . . ?
C8 N5 C15 108.16(14) . . ?
C15 N5 Cr1 124.62(11) . . ?
C22 N6 Cr1 116.63(11) . . ?
C22 N6 C26 117.81(15) . . ?
C26 N6 Cr1 125.33(12) . . ?
C27 N7 C26 125.10(15) . . ?
C34 N8 C35 124.06(15) . . ?
C35 N9 Cr1 123.20(12) . . ?
C35 N9 C36 117.85(15) . . ?
C36 N9 Cr1 117.82(11) . . ?
C37 O4 C40 117.96(15) . . ?
C27 N11 Cr1 125.92(11) . . ?
C34 N11 Cr1 125.28(11) . . ?
C34 N11 C27 108.69(14) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.87(19) . . ?
C2 C1 H1 118.1 . . ?
O3 C2 C1 115.06(19) . . ?
O3 C2 C4 125.63(18) . . ?
C4 C2 C1 119.30(19) . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4 121.3 . . ?
C5 C4 C2 117.45(19) . . ?
C5 C4 H4 121.3 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.9(2) . . ?
C6 C5 H5 119.0 . . ?
N1 C6 C5 120.39(18) . . ?
N1 C6 N12 124.63(16) . . ?
N12 C6 C5 114.85(17) . . ?
C8 N12 C6 125.26(16) . . ?
N5 C8 C9 108.87(15) . . ?
N12 C8 N5 129.54(17) . . ?
N12 C8 C9 121.52(16) . . ?
C10 C9 C8 130.98(19) . . ?
C14 C9 C8 107.29(16) . . ?
C14 C9 C10 121.58(18) . . ?
C9 C10 H10 121.4 . . ?
C11 C10 C9 117.1(2) . . ?
C11 C10 H10 121.4 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.5(2) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.6(2) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 121.6 . . ?
C12 C13 C14 116.8(2) . . ?
C14 C13 H13 121.6 . . ?
C9 C14 C13 121.43(18) . . ?
C9 C14 C15 107.10(16) . . ?
C13 C14 C15 131.41(19) . . ?
N3 C15 N5 129.40(16) . . ?
N3 C15 C14 122.02(16) . . ?
N5 C15 C14 108.58(15) . . ?
N3 C16 C17 115.23(15) . . ?
N4 C16 N3 124.43(15) . . ?
N4 C16 C17 120.33(16) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.04(16) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 121.3 . . ?
C17 C18 C19 117.45(16) . . ?
C19 C18 H18 121.3 . . ?
O1 C19 C18 126.43(16) . . ?
O1 C19 C21 114.92(15) . . ?
C21 C19 C18 118.65(16) . . ?
O1 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
O1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 C19 124.28(16) . . ?
N4 C21 H21 117.9 . . ?
C19 C21 H21 117.9 . . ?
N6 C22 H22 118.0 . . ?
N6 C22 C23 124.04(16) . . ?
C23 C22 H22 118.0 . . ?
O2 C23 C22 114.95(16) . . ?
O2 C23 C24 126.44(17) . . ?
C22 C23 C24 118.59(17) . . ?
C23 C24 H24 121.2 . . ?
C25 C24 C23 117.56(17) . . ?
C25 C24 H24 121.2 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 121.99(17) . . ?
C26 C25 H25 119.0 . . ?
N6 C26 N7 124.52(15) . . ?
N6 C26 C25 119.79(16) . . ?
N7 C26 C25 115.63(16) . . ?
N7 C27 N11 129.02(16) . . ?
N7 C27 C28 122.58(16) . . ?
N11 C27 C28 108.35(15) . . ?
C29 C28 C27 106.99(15) . . ?
C29 C28 C33 121.42(17) . . ?
C33 C28 C27 131.56(17) . . ?
C28 C29 C30 121.36(17) . . ?
C28 C29 C34 107.13(15) . . ?
C30 C29 C34 131.50(17) . . ?
C29 C30 H30 121.4 . . ?
C31 C30 C29 117.14(19) . . ?
C31 C30 H30 121.4 . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.57(18) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.06(18) . . ?
C33 C32 H32 119.5 . . ?
C28 C33 C32 117.44(19) . . ?
C28 C33 H33 121.3 . . ?
C32 C33 H33 121.3 . . ?
N8 C34 N11 129.38(16) . . ?
N8 C34 C29 121.90(16) . . ?
N11 C34 C29 108.71(15) . . ?
N8 C35 C39 115.15(16) . . ?
N9 C35 N8 124.39(16) . . ?
N9 C35 C39 120.32(17) . . ?
N9 C36 H36 118.4 . . ?
N9 C36 C37 123.23(17) . . ?
C37 C36 H36 118.4 . . ?
O4 C37 C36 124.60(17) . . ?
O4 C37 C38 116.78(16) . . ?
C36 C37 C38 118.60(17) . . ?
C37 C38 H38 120.8 . . ?
C39 C38 C37 118.40(17) . . ?
C39 C38 H38 120.8 . . ?
C35 C39 H39 119.5 . . ?
C38 C39 C35 120.95(17) . . ?
C38 C39 H39 119.5 . . ?
O4 C40 H40A 109.5 . . ?
O4 C40 H40B 109.5 . . ?
O4 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O2 C41 H41A 109.5 . . ?
O2 C41 H41B 109.5 . . ?
O2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H5A O5 H5B 104.5 . . ?
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 2.1158(15) . ?
Cr1 N4 2.0996(14) . ?
Cr1 N5 1.9903(14) . ?
Cr1 N6 2.0932(14) . ?
Cr1 N9 2.0998(14) . ?
Cr1 N11 1.9856(14) . ?
P1 F1 1.6002(13) . ?
P1 F2 1.5981(13) . ?
P1 F3 1.6016(12) . ?
P1 F4 1.5989(12) . ?
P1 F5 1.5966(12) . ?
P1 F6 1.5999(13) . ?
O1 C19 1.351(2) . ?
O1 C20 1.433(2) . ?
O2 C23 1.355(2) . ?
O2 C41 1.429(2) . ?
N1 C1 1.351(2) . ?
N1 C6 1.361(2) . ?
O3 C2 1.359(3) . ?
O3 C3 1.446(2) . ?
N3 C15 1.285(2) . ?
N3 C16 1.387(2) . ?
N4 C16 1.359(2) . ?
N4 C21 1.352(2) . ?
N5 C8 1.393(2) . ?
N5 C15 1.393(2) . ?
N6 C22 1.345(2) . ?
N6 C26 1.362(2) . ?
N7 C26 1.389(2) . ?
N7 C27 1.290(2) . ?
N8 C34 1.298(2) . ?
N8 C35 1.384(2) . ?
N9 C35 1.357(2) . ?
N9 C36 1.365(2) . ?
O4 C37 1.358(2) . ?
O4 C40 1.436(3) . ?
N11 C27 1.392(2) . ?
N11 C34 1.379(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(3) . ?
C2 C4 1.375(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.367(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(3) . ?
C6 N12 1.377(3) . ?
N12 C8 1.286(2) . ?
C8 C9 1.465(3) . ?
C9 C10 1.392(3) . ?
C9 C14 1.388(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(3) . ?
C14 C15 1.473(2) . ?
C16 C17 1.397(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(3) . ?
C19 C21 1.384(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.384(3) . ?
C23 C24 1.384(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(3) . ?
C27 C28 1.474(2) . ?
C28 C29 1.387(3) . ?
C28 C33 1.388(3) . ?
C29 C30 1.393(3) . ?
C29 C34 1.473(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(3) . ?
C33 H33 0.9500 . ?
C35 C39 1.407(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(3) . ?
C37 C38 1.400(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.368(3) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O5 H5A 0.8700 . ?
O5 H5B 0.8703 . ?
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 C2 -167.04(16) . . . . ?
Cr1 N1 C6 C5 165.32(16) . . . . ?
Cr1 N1 C6 N12 -19.1(2) . . . . ?
Cr1 N4 C16 N3 -5.3(2) . . . . ?
Cr1 N4 C16 C17 175.88(12) . . . . ?
Cr1 N4 C21 C19 -175.60(13) . . . . ?
Cr1 N5 C8 N12 -11.8(3) . . . . ?
Cr1 N5 C8 C9 165.05(12) . . . . ?
Cr1 N5 C15 N3 14.7(3) . . . . ?
Cr1 N5 C15 C14 -164.81(12) . . . . ?
Cr1 N6 C22 C23 -171.05(13) . . . . ?
Cr1 N6 C26 N7 -13.7(2) . . . . ?
Cr1 N6 C26 C25 169.32(13) . . . . ?
Cr1 N9 C35 N8 -26.0(2) . . . . ?
Cr1 N9 C35 C39 158.61(13) . . . . ?
Cr1 N9 C36 C37 -162.05(14) . . . . ?
Cr1 N11 C27 N7 2.4(3) . . . . ?
Cr1 N11 C27 C28 -179.99(11) . . . . ?
Cr1 N11 C34 N8 -0.2(3) . . . . ?
Cr1 N11 C34 C29 -179.22(11) . . . . ?
O1 C19 C21 N4 177.82(15) . . . . ?
O2 C23 C24 C25 178.26(17) . . . . ?
N1 C1 C2 O3 179.16(18) . . . . ?
N1 C1 C2 C4 -0.1(3) . . . . ?
N1 C6 N12 C8 10.3(3) . . . . ?
O3 C2 C4 C5 178.7(2) . . . . ?
N3 C16 C17 C18 -177.84(16) . . . . ?
N4 C16 C17 C18 1.1(3) . . . . ?
N5 C8 C9 C10 -176.40(19) . . . . ?
N5 C8 C9 C14 -0.8(2) . . . . ?
N6 C22 C23 O2 179.07(15) . . . . ?
N6 C22 C23 C24 0.4(3) . . . . ?
N7 C27 C28 C29 174.64(16) . . . . ?
N7 C27 C28 C33 -3.4(3) . . . . ?
N8 C35 C39 C38 -170.84(17) . . . . ?
N9 C35 C39 C38 5.0(3) . . . . ?
N9 C36 C37 O4 179.54(16) . . . . ?
N9 C36 C37 C38 0.8(3) . . . . ?
O4 C37 C38 C39 176.21(17) . . . . ?
N11 C27 C28 C29 -3.14(19) . . . . ?
N11 C27 C28 C33 178.83(18) . . . . ?
C1 N1 C6 C5 -4.4(3) . . . . ?
C1 N1 C6 N12 171.21(17) . . . . ?
C1 C2 C4 C5 -2.1(3) . . . . ?
C2 C4 C5 C6 1.0(4) . . . . ?
C3 O3 C2 C1 -171.34(18) . . . . ?
C3 O3 C2 C4 7.9(3) . . . . ?
C4 C5 C6 N1 2.3(3) . . . . ?
C4 C5 C6 N12 -173.7(2) . . . . ?
C5 C6 N12 C8 -173.84(19) . . . . ?
C6 N1 C1 C2 3.4(3) . . . . ?
C6 N12 C8 N5 6.7(3) . . . . ?
C6 N12 C8 C9 -169.87(17) . . . . ?
N12 C8 C9 C10 0.8(3) . . . . ?
N12 C8 C9 C14 176.43(17) . . . . ?
C8 N5 C15 N3 179.27(18) . . . . ?
C8 N5 C15 C14 -0.26(19) . . . . ?
C8 C9 C10 C11 174.8(2) . . . . ?
C8 C9 C14 C13 -176.76(18) . . . . ?
C8 C9 C14 C15 0.6(2) . . . . ?
C9 C10 C11 C12 1.4(3) . . . . ?
C9 C14 C15 N3 -179.79(17) . . . . ?
C9 C14 C15 N5 -0.2(2) . . . . ?
C10 C9 C14 C13 -0.6(3) . . . . ?
C10 C9 C14 C15 176.72(17) . . . . ?
C10 C11 C12 C13 -1.6(4) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
C12 C13 C14 C9 0.4(3) . . . . ?
C12 C13 C14 C15 -176.2(2) . . . . ?
C13 C14 C15 N3 -2.8(3) . . . . ?
C13 C14 C15 N5 176.8(2) . . . . ?
C14 C9 C10 C11 -0.3(3) . . . . ?
C15 N3 C16 N4 -7.4(3) . . . . ?
C15 N3 C16 C17 171.46(17) . . . . ?
C15 N5 C8 N12 -176.27(18) . . . . ?
C15 N5 C8 C9 0.62(19) . . . . ?
C16 N3 C15 N5 2.7(3) . . . . ?
C16 N3 C15 C14 -177.83(17) . . . . ?
C16 N4 C21 C19 3.0(2) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
C17 C18 C19 O1 -179.50(17) . . . . ?
C17 C18 C19 C21 0.0(2) . . . . ?
C18 C19 C21 N4 -1.7(3) . . . . ?
C20 O1 C19 C18 -0.9(3) . . . . ?
C20 O1 C19 C21 179.62(16) . . . . ?
C21 N4 C16 N3 176.17(16) . . . . ?
C21 N4 C16 C17 -2.6(2) . . . . ?
C22 N6 C26 N7 171.91(16) . . . . ?
C22 N6 C26 C25 -5.1(2) . . . . ?
C22 C23 C24 C25 -3.2(3) . . . . ?
C23 C24 C25 C26 1.9(3) . . . . ?
C24 C25 C26 N6 2.3(3) . . . . ?
C24 C25 C26 N7 -174.93(17) . . . . ?
C26 N6 C22 C23 3.8(2) . . . . ?
C26 N7 C27 N11 6.6(3) . . . . ?
C26 N7 C27 C28 -170.66(16) . . . . ?
C27 N7 C26 N6 -0.2(3) . . . . ?
C27 N7 C26 C25 176.93(17) . . . . ?
C27 N11 C34 N8 176.15(17) . . . . ?
C27 N11 C34 C29 -2.92(18) . . . . ?
C27 C28 C29 C30 -179.55(16) . . . . ?
C27 C28 C29 C34 1.33(19) . . . . ?
C27 C28 C33 C32 178.81(19) . . . . ?
C28 C29 C30 C31 0.6(3) . . . . ?
C28 C29 C34 N8 -178.23(16) . . . . ?
C28 C29 C34 N11 0.91(19) . . . . ?
C29 C28 C33 C32 1.0(3) . . . . ?
C29 C30 C31 C32 0.3(3) . . . . ?
C30 C29 C34 N8 2.8(3) . . . . ?
C30 C29 C34 N11 -178.08(18) . . . . ?
C30 C31 C32 C33 -0.5(3) . . . . ?
C31 C32 C33 C28 -0.1(3) . . . . ?
C33 C28 C29 C30 -1.3(3) . . . . ?
C33 C28 C29 C34 179.61(16) . . . . ?
C34 N8 C35 N9 3.3(3) . . . . ?
C34 N8 C35 C39 178.88(16) . . . . ?
C34 N11 C27 N7 -173.85(17) . . . . ?
C34 N11 C27 C28 3.74(18) . . . . ?
C34 C29 C30 C31 179.47(18) . . . . ?
C35 N8 C34 N11 11.7(3) . . . . ?
C35 N8 C34 C29 -169.34(16) . . . . ?
C35 N9 C36 C37 6.2(3) . . . . ?
C36 N9 C35 N8 166.43(16) . . . . ?
C36 N9 C35 C39 -9.0(2) . . . . ?
C36 C37 C38 C39 -5.0(3) . . . . ?
C37 C38 C39 C35 2.2(3) . . . . ?
C40 O4 C37 C36 2.4(3) . . . . ?
C40 O4 C37 C38 -178.85(18) . . . . ?
C41 O2 C23 C22 -177.45(16) . . . . ?
C41 O2 C23 C24 1.1(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 127.4 5.6 ?
2 0.000 0.000 0.500 54.7 1.9 ?
3 0.000 0.500 0.500 127.4 5.6 ?
4 0.000 0.500 0.000 54.7 1.9 ?
