#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:21:48 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292794 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/29/7132972.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_7132972
loop_
_publ_author_name
'Stevens, Jeremiah E.'
'Miller, Justin D.'
'Fitzsimmons, Matthew C.'
'Moore, Curtis E.'
'Thomas, Christine M.'
_publ_section_title
;
 Z-selective dimerization of terminal alkynes by a
 (PNNP)FeII complex.
;
_journal_issue                   39
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5169
_journal_page_last               5172
_journal_paper_doi               10.1039/d4cc00469h
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C48 H50 Fe N4 P2'
_chemical_formula_sum            'C48 H50 Fe N4 P2'
_chemical_formula_weight         800.71
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-04-25
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-01-16 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.015(2)
_cell_angle_beta                 96.865(3)
_cell_angle_gamma                100.703(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7765(8)
_cell_length_b                   13.6127(9)
_cell_length_c                   14.6156(10)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.25
_cell_volume                     2091.1(3)
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            101157
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.378
_diffrn_reflns_theta_min         1.938
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0686 before and 0.0523 after correction.
The Ratio of minimum to maximum transmission is 0.7436.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       needle
_exptl_crystal_F_000             844
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyl ether'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         8545
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0324
_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)+(0.0391P)²+1.0320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0890
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7249
_reflns_number_total             8545
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00469h2.cif
_cod_data_source_block           thomas_jes143_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7132971--7132974.cif.
;
_cod_database_code               7132972
_shelx_shelxl_version_number     2019/1
_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   0.977
_shelx_estimated_absorpt_t_min   0.797
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C48-C46B \\sim C48-C46A
 with sigma of 0.02
 C48-C45B \\sim C48-C45A
 with sigma of 0.02
 C48-C47B \\sim C48-C47A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C45B) = Uanis(C45A)
4. Rigid body (RIGU) restrains
 C48, C46B, C45B, C47B, C47A, C46A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(C45A)=Sof(H45D)=Sof(H45E)=
 Sof(H45F)=Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(1)
 Sof(C46B)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C45B)=Sof(H45A)=Sof(H45B)=
 Sof(H45C)=Sof(C47B)=Sof(H47A)=Sof(H47B)=Sof(H47C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
6.b Aromatic/amide H refined with riding coordinates:
 C43(H43), C41(H41), C18(H18), C12(H12), C34(H34), C24(H24), C44(H44),
 C30(H30), C17(H17), C32(H32), C25(H25), C28(H28), C37(H37), C19(H19), C31(H31),
  C22(H22), C29(H29), C36(H36), C26(H26), C42(H42), C38(H38), C23(H23),
 C20(H20), C10(H10), C35(H35), C16(H16), C11(H11), C13(H13)
6.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C46B(H46A,H46B,H46C),
 C45B(H45A,H45B,H45C), C47B(H47A,H47B,H47C), C47A(H47D,H47E,H47F), C45A(H45D,
 H45E,H45F), C46A(H46D,H46E,H46F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Fe1 Fe 0.66645(2) 0.28552(2) 0.75452(2) 0.02631(7) Uani 1 1 d . . . . .
P2 P 0.86865(4) 0.35445(3) 0.74614(3) 0.02600(10) Uani 1 1 d . . . . .
P1 P 0.64498(4) 0.12056(3) 0.77032(3) 0.02731(10) Uani 1 1 d . . . . .
N3 N 0.67094(14) 0.31474(12) 0.96003(10) 0.0327(3) Uani 1 1 d . . . . .
N2 N 0.63905(14) 0.42602(11) 0.74554(10) 0.0326(3) Uani 1 1 d . . . . .
N1 N 0.47782(14) 0.25851(12) 0.75250(10) 0.0334(3) Uani 1 1 d . . . . .
N4 N 0.61441(16) 0.28415(12) 0.54753(10) 0.0370(4) Uani 1 1 d . . . . .
C21 C 0.69861(16) 0.03898(13) 0.68854(12) 0.0295(4) Uani 1 1 d . . . . .
C43 C 0.9494(2) 0.66388(14) 0.75776(13) 0.0406(4) Uani 1 1 d . . . . .
H43 H 1.019930 0.717347 0.757412 0.049 Uiso 1 1 calc R U . . .
C41 C 0.7246(2) 0.60646(14) 0.76361(13) 0.0392(4) Uani 1 1 d . . . . .
H41 H 0.643942 0.622052 0.770986 0.047 Uiso 1 1 calc R U . . .
C18 C 0.8095(2) 0.00639(15) 1.04883(13) 0.0406(4) Uani 1 1 d . . . . .
H18 H 0.845178 -0.017438 1.105190 0.049 Uiso 1 1 calc R U . . .
C27 C 0.99433(16) 0.34137(12) 0.83903(11) 0.0277(3) Uani 1 1 d . . . . .
C12 C 0.27586(19) -0.03589(17) 0.71775(13) 0.0436(5) Uani 1 1 d . . . . .
H12 H 0.230312 -0.102870 0.713501 0.052 Uiso 1 1 calc R U . . .
C34 C 0.9215(2) 0.23046(14) 0.61096(14) 0.0407(5) Uani 1 1 d . . . . .
H34 H 0.871895 0.179457 0.642550 0.049 Uiso 1 1 calc R U . . .
C24 C 0.78614(19) -0.06796(15) 0.55424(14) 0.0402(4) Uani 1 1 d . . . . .
H24 H 0.816357 -0.104110 0.508690 0.048 Uiso 1 1 calc R U . . .
C44 C 0.96502(19) 0.56529(14) 0.75193(12) 0.0348(4) Uani 1 1 d . . . . .
H44 H 1.047906 0.551329 0.750320 0.042 Uiso 1 1 calc R U . . .
C30 C 1.16566(18) 0.30596(15) 0.98881(13) 0.0372(4) Uani 1 1 d . . . . .
H30 H 1.223119 0.292930 1.039883 0.045 Uiso 1 1 calc R U . . .
C4 C 0.5071(2) 0.3084(2) 1.05775(18) 0.0642(7) Uani 1 1 d . . . . .
H4A H 0.489261 0.316936 1.121151 0.096 Uiso 1 1 calc R U . . .
H4B H 0.469526 0.240198 1.035378 0.096 Uiso 1 1 calc R U . . .
H4C H 0.470390 0.356416 1.018225 0.096 Uiso 1 1 calc R U . . .
C17 C 0.6839(2) -0.02902(15) 1.01546(13) 0.0412(4) Uani 1 1 d . . . . .
H17 H 0.632738 -0.076190 1.049783 0.049 Uiso 1 1 calc R U . . .
C32 C 1.08762(17) 0.28572(14) 0.82798(13) 0.0338(4) Uani 1 1 d . . . . .
H32 H 1.093084 0.259235 0.768759 0.041 Uiso 1 1 calc R U . . .
C25 C 0.68999(19) -0.01492(14) 0.52958(13) 0.0375(4) Uani 1 1 d . . . . .
H25 H 0.654017 -0.014641 0.467009 0.045 Uiso 1 1 calc R U . . .
C28 C 0.98960(16) 0.38061(13) 0.92658(12) 0.0297(4) Uani 1 1 d . . . . .
H28 H 0.927588 0.419955 0.935240 0.036 Uiso 1 1 calc R U . . .
C37 C 1.0647(2) 0.37525(16) 0.51763(15) 0.0508(6) Uani 1 1 d . . . . .
H37 H 1.114364 0.425945 0.485770 0.061 Uiso 1 1 calc R U . . .
C19 C 0.88338(19) 0.07690(15) 0.99980(13) 0.0396(4) Uani 1 1 d . . . . .
H19 H 0.969771 0.102041 1.022630 0.048 Uiso 1 1 calc R U . . .
C31 C 1.17291(18) 0.26839(15) 0.90248(13) 0.0382(4) Uani 1 1 d . . . . .
H31 H 1.236461 0.230504 0.893905 0.046 Uiso 1 1 calc R U . . .
C22 C 0.79476(18) -0.01505(14) 0.71250(13) 0.0347(4) Uani 1 1 d . . . . .
H22 H 0.831022 -0.015697 0.774973 0.042 Uiso 1 1 calc R U . . .
C29 C 1.07451(18) 0.36275(14) 1.00107(12) 0.0339(4) Uani 1 1 d . . . . .
H29 H 1.070121 0.389445 1.060411 0.041 Uiso 1 1 calc R U . . .
C33 C 0.94094(16) 0.32844(13) 0.64311(11) 0.0284(3) Uani 1 1 d . . . . .
C7 C 0.42016(18) 0.34479(15) 0.72723(14) 0.0390(4) Uani 1 1 d . . . . .
H7A H 0.339170 0.340142 0.754009 0.047 Uiso 1 1 calc R U . . .
H7B H 0.402030 0.347564 0.659361 0.047 Uiso 1 1 calc R U . . .
C9 C 0.40956(17) 0.16567(15) 0.73808(12) 0.0330(4) Uani 1 1 d . . . . .
C36 C 1.0446(2) 0.27786(16) 0.48672(14) 0.0425(5) Uani 1 1 d . . . . .
H36 H 1.079837 0.260903 0.433621 0.051 Uiso 1 1 calc R U . . .
C26 C 0.64607(17) 0.03785(13) 0.59619(12) 0.0332(4) Uani 1 1 d . . . . .
H26 H 0.579511 0.073660 0.578881 0.040 Uiso 1 1 calc R U . . .
C42 C 0.8283(2) 0.68262(15) 0.76411(13) 0.0427(5) Uani 1 1 d . . . . .
H42 H 0.816808 0.749868 0.768923 0.051 Uiso 1 1 calc R U . . .
C3 C 0.64925(18) 0.32607(14) 1.05544(12) 0.0336(4) Uani 1 1 d . . . . .
C2 C 0.63789(16) 0.27966(13) 0.62691(12) 0.0307(4) Uani 1 1 d . . . . .
C40 C 0.73579(18) 0.50437(13) 0.75223(11) 0.0311(4) Uani 1 1 d . . . . .
C14 C 0.47370(16) 0.08280(14) 0.75176(12) 0.0313(4) Uani 1 1 d . . . . .
C39 C 0.86164(17) 0.48631(13) 0.74839(11) 0.0302(4) Uani 1 1 d . . . . .
C38 C 1.0132(2) 0.40059(15) 0.59484(14) 0.0443(5) Uani 1 1 d . . . . .
H38 H 1.027807 0.468572 0.614981 0.053 Uiso 1 1 calc R U . . .
C1 C 0.67682(16) 0.30187(13) 0.88236(12) 0.0290(4) Uani 1 1 d . . . . .
C23 C 0.83813(19) -0.06816(15) 0.64546(14) 0.0407(4) Uani 1 1 d . . . . .
H23 H 0.903912 -0.104809 0.662447 0.049 Uiso 1 1 calc R U . . .
C20 C 0.83045(18) 0.11052(14) 0.91721(13) 0.0351(4) Uani 1 1 d . . . . .
H20 H 0.881107 0.159418 0.884167 0.042 Uiso 1 1 calc R U . . .
C10 C 0.21294(18) 0.04409(17) 0.69986(13) 0.0444(5) Uani 1 1 d . . . . .
H10 H 0.123735 0.030677 0.681516 0.053 Uiso 1 1 calc R U . . .
C8 C 0.51299(18) 0.43714(15) 0.76431(13) 0.0378(4) Uani 1 1 d . . . . .
H8A H 0.489633 0.497297 0.734020 0.045 Uiso 1 1 calc R U . . .
H8B H 0.511436 0.444747 0.831509 0.045 Uiso 1 1 calc R U . . .
C35 C 0.9730(2) 0.20509(16) 0.53347(15) 0.0463(5) Uani 1 1 d . . . . .
H35 H 0.958648 0.137296 0.512796 0.056 Uiso 1 1 calc R U . . .
C15 C 0.70445(17) 0.07393(13) 0.88180(12) 0.0299(4) Uani 1 1 d . . . . .
C6 C 0.7099(2) 0.43201(17) 1.08819(16) 0.0565(6) Uani 1 1 d . . . . .
H6A H 0.670779 0.479800 1.049847 0.085 Uiso 1 1 calc R U . . .
H6B H 0.801310 0.443232 1.083273 0.085 Uiso 1 1 calc R U . . .
H6C H 0.696629 0.441287 1.152567 0.085 Uiso 1 1 calc R U . . .
C16 C 0.63134(19) 0.00368(14) 0.93201(13) 0.0365(4) Uani 1 1 d . . . . .
H16 H 0.545110 -0.022122 0.909228 0.044 Uiso 1 1 calc R U . . .
C5 C 0.7110(3) 0.2501(2) 1.11095(16) 0.0637(7) Uani 1 1 d . . . . .
H5A H 0.801532 0.260515 1.103247 0.095 Uiso 1 1 calc R U . . .
H5B H 0.669618 0.182458 1.089223 0.095 Uiso 1 1 calc R U . . .
H5C H 0.701608 0.258146 1.176256 0.095 Uiso 1 1 calc R U . . .
C11 C 0.27597(18) 0.14144(17) 0.70794(13) 0.0398(4) Uani 1 1 d . . . . .
H11 H 0.230161 0.193770 0.693270 0.048 Uiso 1 1 calc R U . . .
C13 C 0.40701(18) -0.01508(15) 0.74198(13) 0.0372(4) Uani 1 1 d . . . . .
H13 H 0.451821 -0.068743 0.752029 0.045 Uiso 1 1 calc R U . . .
C48 C 0.5838(2) 0.31465(16) 0.45387(13) 0.0470(5) Uani 1 1 d D . . . .
C46B C 0.6821(3) 0.4017(2) 0.4365(2) 0.0647(10) Uani 0.810(4) 1 d D . P A 1
H46A H 0.764727 0.380874 0.438620 0.097 Uiso 0.810(4) 1 calc R U P A 1
H46B H 0.687055 0.453754 0.483796 0.097 Uiso 0.810(4) 1 calc R U P A 1
H46C H 0.659742 0.428000 0.375583 0.097 Uiso 0.810(4) 1 calc R U P A 1
C45B C 0.5690(6) 0.2275(3) 0.3898(2) 0.0931(16) Uani 0.810(4) 1 d D . P A 1
H45A H 0.504490 0.173129 0.408427 0.140 Uiso 0.810(4) 1 calc R U P A 1
H45B H 0.650439 0.204822 0.391583 0.140 Uiso 0.810(4) 1 calc R U P A 1
H45C H 0.542489 0.247033 0.326977 0.140 Uiso 0.810(4) 1 calc R U P A 1
C47B C 0.4499(4) 0.3470(4) 0.4530(2) 0.0869(13) Uani 0.810(4) 1 d D . P A 1
H47A H 0.424252 0.371819 0.392047 0.130 Uiso 0.810(4) 1 calc R U P A 1
H47B H 0.456180 0.400052 0.499660 0.130 Uiso 0.810(4) 1 calc R U P A 1
H47C H 0.386392 0.289290 0.466855 0.130 Uiso 0.810(4) 1 calc R U P A 1
C47A C 0.5513(18) 0.4183(10) 0.4580(10) 0.074(4) Uani 0.190(4) 1 d D . P A 2
H47D H 0.502016 0.430926 0.399864 0.111 Uiso 0.190(4) 1 calc R U P A 2
H47E H 0.629930 0.468367 0.467952 0.111 Uiso 0.190(4) 1 calc R U P A 2
H47F H 0.500886 0.422425 0.508979 0.111 Uiso 0.190(4) 1 calc R U P A 2
C45A C 0.492(2) 0.2410(14) 0.4003(11) 0.0931(16) Uani 0.190(4) 1 d D . P A 2
H45D H 0.522262 0.177342 0.401426 0.140 Uiso 0.190(4) 1 calc R U P A 2
H45E H 0.479753 0.262940 0.336573 0.140 Uiso 0.190(4) 1 calc R U P A 2
H45F H 0.410946 0.232055 0.426244 0.140 Uiso 0.190(4) 1 calc R U P A 2
C46A C 0.7155(13) 0.3264(15) 0.4084(9) 0.078(4) Uani 0.190(4) 1 d D . P A 2
H46D H 0.735965 0.260189 0.399205 0.117 Uiso 0.190(4) 1 calc R U P A 2
H46E H 0.784271 0.367197 0.449578 0.117 Uiso 0.190(4) 1 calc R U P A 2
H46F H 0.705922 0.358994 0.348835 0.117 Uiso 0.190(4) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
P2 Fe1 P1 110.715(18) . . ?
N2 Fe1 P2 83.85(5) . . ?
N2 Fe1 P1 165.35(5) . . ?
N2 Fe1 N1 81.75(6) . . ?
N1 Fe1 P2 165.27(5) . . ?
N1 Fe1 P1 83.79(5) . . ?
C2 Fe1 P2 89.30(6) . . ?
C2 Fe1 P1 94.95(6) . . ?
C2 Fe1 N2 86.61(7) . . ?
C2 Fe1 N1 86.82(7) . . ?
C2 Fe1 C1 171.90(7) . . ?
C1 Fe1 P2 95.13(5) . . ?
C1 Fe1 P1 89.84(5) . . ?
C1 Fe1 N2 87.12(7) . . ?
C1 Fe1 N1 87.20(7) . . ?
C27 P2 Fe1 121.33(6) . . ?
C27 P2 C33 101.88(8) . . ?
C33 P2 Fe1 118.65(6) . . ?
C39 P2 Fe1 101.35(6) . . ?
C39 P2 C27 104.39(8) . . ?
C39 P2 C33 107.91(8) . . ?
C21 P1 Fe1 122.82(6) . . ?
C14 P1 Fe1 101.01(6) . . ?
C14 P1 C21 102.86(8) . . ?
C14 P1 C15 108.88(8) . . ?
C15 P1 Fe1 118.00(6) . . ?
C15 P1 C21 101.81(8) . . ?
C1 N3 C3 173.88(18) . . ?
C40 N2 Fe1 122.34(12) . . ?
C40 N2 C8 121.14(15) . . ?
C8 N2 Fe1 113.09(12) . . ?
C7 N1 Fe1 113.37(12) . . ?
C9 N1 Fe1 121.17(12) . . ?
C9 N1 C7 120.23(15) . . ?
C2 N4 C48 166.08(18) . . ?
C22 C21 P1 123.45(14) . . ?
C22 C21 C26 118.62(16) . . ?
C26 C21 P1 117.73(13) . . ?
C44 C43 H43 120.8 . . ?
C44 C43 C42 118.45(19) . . ?
C42 C43 H43 120.8 . . ?
C42 C41 H41 119.4 . . ?
C42 C41 C40 121.25(19) . . ?
C40 C41 H41 119.4 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.73(18) . . ?
C19 C18 H18 120.1 . . ?
C32 C27 P2 122.37(13) . . ?
C32 C27 C28 118.42(16) . . ?
C28 C27 P2 118.92(13) . . ?
C10 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C13 C12 C10 118.3(2) . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.43(18) . . ?
C35 C34 H34 119.3 . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.75(17) . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C39 121.36(19) . . ?
C39 C44 H44 119.3 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 119.94(17) . . ?
C29 C30 H30 120.0 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
C18 C17 H17 119.7 . . ?
C18 C17 C16 120.63(18) . . ?
C16 C17 H17 119.7 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.76(17) . . ?
C31 C32 H32 119.6 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.03(18) . . ?
C26 C25 H25 120.0 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.71(16) . . ?
C29 C28 H28 119.6 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.73(19) . . ?
C38 C37 H37 119.6 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.61(19) . . ?
C20 C19 H19 120.2 . . ?
C30 C31 C32 120.21(17) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.35(18) . . ?
C23 C22 H22 119.8 . . ?
C30 C29 C28 119.94(17) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C34 C33 P2 118.16(13) . . ?
C34 C33 C38 117.48(16) . . ?
C38 C33 P2 124.36(14) . . ?
N1 C7 H7A 110.2 . . ?
N1 C7 H7B 110.2 . . ?
N1 C7 C8 107.65(15) . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
N1 C9 C14 118.58(16) . . ?
N1 C9 C11 125.34(18) . . ?
C14 C9 C11 116.07(17) . . ?
C37 C36 H36 120.4 . . ?
C37 C36 C35 119.18(18) . . ?
C35 C36 H36 120.4 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.78(17) . . ?
C25 C26 H26 119.6 . . ?
C43 C42 H42 119.1 . . ?
C41 C42 C43 121.80(18) . . ?
C41 C42 H42 119.1 . . ?
N3 C3 C4 107.43(16) . . ?
N3 C3 C6 108.06(16) . . ?
N3 C3 C5 107.55(16) . . ?
C4 C3 C6 110.61(19) . . ?
C4 C3 C5 112.1(2) . . ?
C5 C3 C6 110.9(2) . . ?
N4 C2 Fe1 173.26(16) . . ?
N2 C40 C41 125.35(17) . . ?
N2 C40 C39 118.56(16) . . ?
C41 C40 C39 116.09(17) . . ?
C9 C14 P1 112.84(13) . . ?
C13 C14 P1 125.77(15) . . ?
C13 C14 C9 121.10(17) . . ?
C44 C39 P2 126.11(14) . . ?
C44 C39 C40 120.90(16) . . ?
C40 C39 P2 112.88(13) . . ?
C37 C38 H38 119.5 . . ?
C33 C38 C37 121.07(18) . . ?
C33 C38 H38 119.5 . . ?
N3 C1 Fe1 172.90(15) . . ?
C24 C23 C22 120.46(18) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C15 121.25(18) . . ?
C15 C20 H20 119.4 . . ?
C12 C10 H10 119.0 . . ?
C11 C10 C12 121.96(18) . . ?
C11 C10 H10 119.0 . . ?
N2 C8 C7 107.96(15) . . ?
N2 C8 H8A 110.1 . . ?
N2 C8 H8B 110.1 . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.11(18) . . ?
C36 C35 H35 119.9 . . ?
C20 C15 P1 117.83(14) . . ?
C16 C15 P1 123.71(14) . . ?
C16 C15 C20 118.46(17) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.30(18) . . ?
C15 C16 H16 119.8 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C9 C11 H11 119.4 . . ?
C10 C11 C9 121.17(19) . . ?
C10 C11 H11 119.4 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.20(19) . . ?
C14 C13 H13 119.4 . . ?
N4 C48 C46B 107.49(19) . . ?
N4 C48 C45B 109.5(2) . . ?
N4 C48 C47B 104.6(2) . . ?
N4 C48 C47A 107.9(6) . . ?
N4 C48 C46A 105.2(5) . . ?
C46B C48 C45B 115.7(3) . . ?
C46B C48 C47B 110.4(3) . . ?
C45B C48 C47B 108.6(3) . . ?
C47A C48 C46A 106.8(10) . . ?
C45A C48 N4 112.8(8) . . ?
C45A C48 C47A 115.9(12) . . ?
C45A C48 C46A 107.5(10) . . ?
C48 C46B H46A 109.5 . . ?
C48 C46B H46B 109.5 . . ?
C48 C46B H46C 109.5 . . ?
H46A C46B H46B 109.5 . . ?
H46A C46B H46C 109.5 . . ?
H46B C46B H46C 109.5 . . ?
C48 C45B H45A 109.5 . . ?
C48 C45B H45B 109.5 . . ?
C48 C45B H45C 109.5 . . ?
H45A C45B H45B 109.5 . . ?
H45A C45B H45C 109.5 . . ?
H45B C45B H45C 109.5 . . ?
C48 C47B H47A 109.5 . . ?
C48 C47B H47B 109.5 . . ?
C48 C47B H47C 109.5 . . ?
H47A C47B H47B 109.5 . . ?
H47A C47B H47C 109.5 . . ?
H47B C47B H47C 109.5 . . ?
C48 C47A H47D 109.5 . . ?
C48 C47A H47E 109.5 . . ?
C48 C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C48 C45A H45D 109.5 . . ?
C48 C45A H45E 109.5 . . ?
C48 C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C48 C46A H46D 109.5 . . ?
C48 C46A H46E 109.5 . . ?
C48 C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
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
Fe1 P2 2.2244(5) . ?
Fe1 P1 2.2293(5) . ?
Fe1 N2 1.9907(15) . ?
Fe1 N1 1.9941(15) . ?
Fe1 C2 1.8530(18) . ?
Fe1 C1 1.8691(18) . ?
P2 C27 1.8329(17) . ?
P2 C33 1.8391(17) . ?
P2 C39 1.8110(18) . ?
P1 C21 1.8435(17) . ?
P1 C14 1.8091(18) . ?
P1 C15 1.8359(18) . ?
N3 C3 1.454(2) . ?
N3 C1 1.160(2) . ?
N2 C40 1.340(2) . ?
N2 C8 1.452(2) . ?
N1 C7 1.455(2) . ?
N1 C9 1.342(2) . ?
N4 C2 1.162(2) . ?
N4 C48 1.448(2) . ?
C21 C22 1.391(3) . ?
C21 C26 1.399(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(3) . ?
C43 C42 1.389(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.376(3) . ?
C41 C40 1.429(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.379(3) . ?
C18 C19 1.386(3) . ?
C27 C32 1.390(2) . ?
C27 C28 1.397(2) . ?
C12 H12 0.9500 . ?
C12 C10 1.395(3) . ?
C12 C13 1.391(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.384(3) . ?
C34 C35 1.390(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(3) . ?
C24 C23 1.383(3) . ?
C44 H44 0.9500 . ?
C44 C39 1.393(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(3) . ?
C30 C29 1.385(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C3 1.510(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.391(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.388(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(2) . ?
C37 H37 0.9500 . ?
C37 C36 1.371(3) . ?
C37 C38 1.386(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(3) . ?
C31 H31 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.391(3) . ?
C29 H29 0.9500 . ?
C33 C38 1.384(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.509(3) . ?
C9 C14 1.431(3) . ?
C9 C11 1.431(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.373(3) . ?
C26 H26 0.9500 . ?
C42 H42 0.9500 . ?
C3 C6 1.520(3) . ?
C3 C5 1.516(3) . ?
C40 C39 1.430(3) . ?
C14 C13 1.390(3) . ?
C38 H38 0.9500 . ?
C23 H23 0.9500 . ?
C20 H20 0.9500 . ?
C20 C15 1.393(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C35 H35 0.9500 . ?
C15 C16 1.390(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C16 H16 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C11 H11 0.9500 . ?
C13 H13 0.9500 . ?
C48 C46B 1.480(4) . ?
C48 C45B 1.485(4) . ?
C48 C47B 1.584(4) . ?
C48 C47A 1.518(12) . ?
C48 C45A 1.430(14) . ?
C48 C46A 1.620(13) . ?
C46B H46A 0.9800 . ?
C46B H46B 0.9800 . ?
C46B H46C 0.9800 . ?
C45B H45A 0.9800 . ?
C45B H45B 0.9800 . ?
C45B H45C 0.9800 . ?
C47B H47A 0.9800 . ?
C47B H47B 0.9800 . ?
C47B H47C 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
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
Fe1 P2 C27 C32 111.76(14) . . . . ?
Fe1 P2 C27 C28 -62.03(15) . . . . ?
Fe1 P2 C33 C34 -46.12(17) . . . . ?
Fe1 P2 C33 C38 133.45(16) . . . . ?
Fe1 P2 C39 C44 174.74(14) . . . . ?
Fe1 P2 C39 C40 -1.42(13) . . . . ?
Fe1 P1 C21 C22 115.87(14) . . . . ?
Fe1 P1 C21 C26 -59.07(15) . . . . ?
Fe1 P1 C14 C9 -2.68(13) . . . . ?
Fe1 P1 C14 C13 171.15(15) . . . . ?
Fe1 P1 C15 C20 -53.89(15) . . . . ?
Fe1 P1 C15 C16 126.83(14) . . . . ?
Fe1 N2 C40 C41 -167.70(13) . . . . ?
Fe1 N2 C40 C39 11.9(2) . . . . ?
Fe1 N2 C8 C7 -35.16(18) . . . . ?
Fe1 N1 C7 C8 -33.49(18) . . . . ?
Fe1 N1 C9 C14 18.7(2) . . . . ?
Fe1 N1 C9 C11 -160.01(14) . . . . ?
P2 C27 C32 C31 -172.92(15) . . . . ?
P2 C27 C28 C29 172.79(14) . . . . ?
P2 C33 C38 C37 -179.97(18) . . . . ?
P1 C21 C22 C23 -174.29(14) . . . . ?
P1 C21 C26 C25 174.34(14) . . . . ?
P1 C14 C13 C12 -172.76(14) . . . . ?
P1 C15 C16 C17 179.09(15) . . . . ?
N2 C40 C39 P2 -5.8(2) . . . . ?
N2 C40 C39 C44 177.85(15) . . . . ?
N1 C7 C8 N2 43.4(2) . . . . ?
N1 C9 C14 P1 -8.8(2) . . . . ?
N1 C9 C14 C13 177.02(16) . . . . ?
N1 C9 C11 C10 -176.44(17) . . . . ?
C21 P1 C14 C9 -130.32(13) . . . . ?
C21 P1 C14 C13 43.50(17) . . . . ?
C21 P1 C15 C20 83.71(15) . . . . ?
C21 P1 C15 C16 -95.57(16) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C43 C44 C39 P2 -176.93(14) . . . . ?
C43 C44 C39 C40 -1.1(3) . . . . ?
C41 C40 C39 P2 173.88(12) . . . . ?
C41 C40 C39 C44 -2.5(2) . . . . ?
C18 C17 C16 C15 -1.1(3) . . . . ?
C18 C19 C20 C15 -0.7(3) . . . . ?
C27 P2 C33 C34 89.96(16) . . . . ?
C27 P2 C33 C38 -90.46(18) . . . . ?
C27 P2 C39 C44 47.94(17) . . . . ?
C27 P2 C39 C40 -128.22(13) . . . . ?
C27 C32 C31 C30 0.3(3) . . . . ?
C27 C28 C29 C30 0.4(3) . . . . ?
C12 C10 C11 C9 -2.0(3) . . . . ?
C34 C33 C38 C37 -0.4(3) . . . . ?
C24 C25 C26 C21 0.5(3) . . . . ?
C44 C43 C42 C41 -0.8(3) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C32 C27 C28 C29 -1.2(3) . . . . ?
C25 C24 C23 C22 -0.3(3) . . . . ?
C28 C27 C32 C31 0.9(3) . . . . ?
C37 C36 C35 C34 0.2(4) . . . . ?
C19 C18 C17 C16 1.4(3) . . . . ?
C19 C20 C15 P1 -178.22(15) . . . . ?
C19 C20 C15 C16 1.1(3) . . . . ?
C31 C30 C29 C28 0.8(3) . . . . ?
C22 C21 C26 C25 -0.8(3) . . . . ?
C29 C30 C31 C32 -1.2(3) . . . . ?
C33 P2 C27 C32 -22.80(17) . . . . ?
C33 P2 C27 C28 163.42(14) . . . . ?
C33 P2 C39 C44 -59.90(17) . . . . ?
C33 P2 C39 C40 123.94(13) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
C7 N1 C9 C14 171.46(16) . . . . ?
C7 N1 C9 C11 -7.3(3) . . . . ?
C9 N1 C7 C8 171.76(15) . . . . ?
C9 C14 C13 C12 0.6(3) . . . . ?
C36 C37 C38 C33 0.3(4) . . . . ?
C26 C21 C22 C23 0.6(3) . . . . ?
C42 C43 C44 C39 2.8(3) . . . . ?
C42 C41 C40 N2 -175.92(17) . . . . ?
C42 C41 C40 C39 4.5(3) . . . . ?
C2 N4 C48 C46B 56.2(9) . . . . ?
C2 N4 C48 C45B -177.3(8) . . . . ?
C2 N4 C48 C47B -61.1(9) . . . . ?
C2 N4 C48 C47A -8.9(12) . . . . ?
C2 N4 C48 C45A -138.3(13) . . . . ?
C2 N4 C48 C46A 104.8(11) . . . . ?
C40 N2 C8 C7 165.30(16) . . . . ?
C40 C41 C42 C43 -2.9(3) . . . . ?
C14 P1 C21 C22 -131.78(16) . . . . ?
C14 P1 C21 C26 53.28(15) . . . . ?
C14 P1 C15 C20 -168.12(14) . . . . ?
C14 P1 C15 C16 12.61(18) . . . . ?
C14 C9 C11 C10 4.8(3) . . . . ?
C39 P2 C27 C32 -135.04(15) . . . . ?
C39 P2 C27 C28 51.18(15) . . . . ?
C39 P2 C33 C34 -160.47(15) . . . . ?
C39 P2 C33 C38 19.11(19) . . . . ?
C38 C37 C36 C35 -0.2(4) . . . . ?
C23 C24 C25 C26 0.0(3) . . . . ?
C20 C15 C16 C17 -0.2(3) . . . . ?
C10 C12 C13 C14 2.5(3) . . . . ?
C8 N2 C40 C41 -10.1(3) . . . . ?
C8 N2 C40 C39 169.54(15) . . . . ?
C35 C34 C33 P2 179.94(17) . . . . ?
C35 C34 C33 C38 0.3(3) . . . . ?
C15 P1 C21 C22 -19.02(17) . . . . ?
C15 P1 C21 C26 166.04(14) . . . . ?
C15 P1 C14 C9 122.22(13) . . . . ?
C15 P1 C14 C13 -63.95(17) . . . . ?
C11 C9 C14 P1 170.01(13) . . . . ?
C11 C9 C14 C13 -4.1(2) . . . . ?
C13 C12 C10 C11 -1.8(3) . . . . ?
