# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_carmona01_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1842140'
_audit_update_record             
;
2018-05-08 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;
_audit_creation_date             2018-05-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H34 Fe O2, 0.33(C2 H6 O)'
_chemical_formula_sum            'C29.67 H33.33 Fe O2.33'
_chemical_formula_weight         483.08
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.2970(17)
_cell_length_b                   12.7497(19)
_cell_length_c                   25.590(3)
_cell_angle_alpha                88.487(3)
_cell_angle_beta                 82.088(4)
_cell_angle_gamma                65.822(3)
_cell_volume                     3623.3(9)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.58
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.8013
_exptl_absorpt_correction_T_min  0.7602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0533 before and 0.0498 after correction. The Ratio of minimum to maximum transmission is 0.9487. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53053
_diffrn_reflns_point_group_measured_fraction_full 0.804
_diffrn_reflns_point_group_measured_fraction_max 0.783
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.357
_diffrn_reflns_theta_min         1.903
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.572
_reflns_Friedel_fraction_full    0.609
_reflns_Friedel_fraction_max     0.570
_reflns_number_gt                18260
_reflns_number_total             23137
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         1.855
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Flack x determined using 5774 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1787
_refine_ls_number_reflns         23137
_refine_ls_number_restraints     2217
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0710
_refine_ls_restrained_S_all      0.987
_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)+(0.0971P)²+8.7921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.1937
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1E(0.042) H2E(0.054) H1EA(0.167) H2EA(0.123) H3E(0.188)
 H4E(0.233) H5E(0.213) H6E(0.125) H7E(0.158) H8E(0.121) H9E(0.09) H11A(0.129)
 H11B(0.129) H12E(0.057) H13E(0.028) H15E(0.026) H16A(0.058) H16B(0.058)
 H17A(0.049) H17B(0.049) H18A(0.058) H18B(0.058) H19E(0.032) H21E(0.048)
 H22E(0.052) H24E(0.032) H26A(0.06) H26B(0.06) H27A(0.056) H27B(0.056)
 H28E(0.027) H29A(0.073) H29B(0.073) H29C(0.073) H1C(0.048) H2C(0.051)
 H1CA(0.14) H2CA(0.144) H3C(0.141) H4C(0.127) H5C(0.137) H6C(0.077) H7C(0.112)
 H8C(0.1) H9C(0.068) H11C(0.06) H11D(0.06) H12C(0.043) H13C(0.033) H15C(0.024)
 H16C(0.038) H16D(0.038) H17C(0.038) H17D(0.038) H18C(0.032) H18D(0.032)
 H19C(0.025) H21C(0.032) H22C(0.031) H24C(0.028) H26C(0.034) H26D(0.034)
 H27C(0.04) H27D(0.04) H28C(0.023) H29D(0.042) H29E(0.042) H29F(0.042)
 H1F(0.065) H2F(0.06) H1FA(0.065) H2FA(0.074) H3F(0.087) H4F(0.056) H5F(0.058)
 H6F(0.101) H7F(0.092) H8F(0.101) H9F(0.087) H11E(0.062) H11F(0.062)
 H12F(0.049) H13F(0.044) H15F(0.033) H16E(0.046) H16F(0.046) H17E(0.071)
 H17F(0.071) H18E(0.079) H18F(0.079) H19F(0.041) H21F(0.053) H22F(0.049)
 H24F(0.027) H26E(0.031) H26F(0.031) H27E(0.035) H27F(0.035) H28F(0.031)
 H29G(0.073) H29H(0.073) H29I(0.073) H1B(0.037) H2B(0.051) H1BA(0.052)
 H2BA(0.04) H3B(0.053) H4B(0.063) H5B(0.068) H6B(0.036) H7B(0.041) H8B(0.048)
 H9B(0.038) H11G(0.038) H11H(0.038) H12B(0.027) H14B(0.023) H15A(0.033)
 H15B(0.033) H16G(0.035) H17G(0.028) H17H(0.028) H18G(0.027) H18H(0.027)
 H19B(0.022) H21B(0.027) H22B(0.033) H24B(0.03) H26G(0.032) H26H(0.032)
 H27G(0.025) H27H(0.025) H28B(0.021) H29J(0.036) H29K(0.036) H29L(0.036)
 H1A(0.043) H2A(0.033) H1AA(0.07) H2AA(0.074) H3A(0.06) H4A(0.067) H5A(0.071)
 H6A(0.058) H7A(0.049) H8A(0.047) H9A(0.051) H11I(0.048) H11J(0.048)
 H12A(0.053) H13A(0.028) H15D(0.021) H16H(0.035) H16I(0.035) H17I(0.024)
 H17J(0.024) H18I(0.028) H18J(0.028) H19A(0.016) H21A(0.022) H22A(0.025)
 H24A(0.018) H26I(0.025) H26J(0.025) H27I(0.024) H27J(0.024) H28A(0.019)
 H29M(0.046) H29N(0.046) H29O(0.046) H1D(0.039) H2D(0.038) H1DA(0.051)
 H2DA(0.052) H3D(0.051) H4D(0.054) H5D(0.052) H6D(0.047) H7D(0.053) H8D(0.051)
 H9D(0.041) H11K(0.034) H11L(0.034) H12D(0.028) H13D(0.023) H15G(0.03)
 H15H(0.03) H16J(0.029) H16K(0.029) H17K(0.02) H19D(0.028) H20D(0.034)
 H22D(0.025) H24D(0.026) H24G(0.026) H25A(0.026) H25B(0.026) H26K(0.02)
 H27K(0.019) H28D(0.025) H28G(0.025) H29P(0.034) H29Q(0.034) H29R(0.034)
 H4(0.065) H34A(0.116) H34B(0.116) H34C(0.116) H35A(0.067) H35B(0.067)
 H3(0.058) H32A(0.08) H32B(0.08) H32C(0.08) H33A(0.046) H33B(0.046)
 Fixed X: H1E(0.502801) H2E(1.436711) H1EA(0.081375) H2EA(0.149142)
 H3E(0.14516) H4E(0.074933) H5E(0.035511) H6E(0.39661) H7E(0.319422)
 H8E(0.296062) H9E(0.358775) H11A(0.414991) H11B(0.383721) H12E(0.566431)
 H13E(0.662632) H15E(0.791414) H16A(0.660828) H16B(0.611464) H17A(0.843202)
 H17B(0.788356) H18A(0.898297) H18B(0.991234) H19E(0.989619) H21E(1.152694)
 H22E(1.329917) H24E(1.212011) H26A(1.039482) H26B(0.957224) H27A(0.83836)
 H27B(0.943538) H28E(0.831647) H29A(0.585438) H29B(0.712289) H29C(0.623455)
 H1C(0.53322) H2C(-0.430833) H1CA(0.68405) H2CA(0.877245) H3C(0.846847)
 H4C(0.629649) H5C(0.521126) H6C(0.830062) H7C(0.889969) H8C(0.705552)
 H9C(0.521339) H11C(0.520535) H11D(0.625736) H12C(0.542901) H13C(0.467257)
 H15C(0.30875) H16C(0.389484) H16D(0.351603) H17C(0.275183) H17D(0.255696)
 H18C(0.072958) H18D(0.067568) H19C(0.113542) H21C(-0.108849) H22C(-0.310063)
 H24C(-0.240013) H26C(-0.031073) H26D(-0.019373) H27C(0.176829) H27D(0.139399)
 H28C(0.124508) H29D(0.322649) H29E(0.188589) H29F(0.287032) H1F(0.677968) H2F(-
 0.290615) H1FA(0.984886) H2FA(1.138513) H3F(1.160695) H4F(1.019582)
 H5F(0.916548) H6F(0.713877) H7F(0.857345) H8F(0.976806) H9F(0.905939)
 H11E(0.678303) H11F(0.783613) H12F(0.677056) H13F(0.611566) H15F(0.455388)
 H16E(0.53055) H16F(0.493638) H17E(0.40149) H17F(0.42229) H18E(0.217825)
 H18F(0.222177) H19F(0.265714) H21F(0.041546) H22F(-0.154867) H24F(-0.097936)
 H26E(0.117688) H26F(0.117715) H27E(0.293438) H27F(0.316064) H28F(0.263063)
 H29G(0.467244) H29H(0.332617) H29I(0.429929) H1B(0.389539) H2B(1.34219) H1BA(-
 0.038235) H2BA(0.032788) H3B(0.022408) H4B(-0.053573) H5B(-0.098681)
 H6B(0.294341) H7B(0.225048) H8B(0.188816) H9B(0.243821) H11G(0.301703)
 H11H(0.287193) H12B(0.569215) H14B(0.689088) H15A(0.550331) H15B(0.488061)
 H16G(0.479508) H17G(0.737188) H17H(0.673567) H18G(0.770677) H18H(0.871698)
 H19B(0.868117) H21B(1.04094) H22B(1.225845) H24B(1.094226) H26G(0.904077)
 H26H(0.826229) H27G(0.712265) H27H(0.821711) H28B(0.701578) H29J(0.453076)
 H29K(0.575734) H29L(0.503022) H1A(0.372604) H2A(-0.531451) H1AA(0.549266)
 H2AA(0.646344) H3A(0.852825) H4A(0.886146) H5A(0.703515) H6A(0.712674)
 H7A(0.778619) H8A(0.613785) H9A(0.439992) H11I(0.433728) H11J(0.528183)
 H12A(0.420446) H13A(0.334247) H15D(0.188418) H16H(0.281307) H16I(0.248403)
 H17I(0.14494) H17J(0.123343) H18I(-0.05283) H18J(-0.06426) H19A(0.000457)
 H21A(-0.226334) H22A(-0.421683) H24A(-0.347539) H26I(-0.137554) H26J(-
 0.133709) H27I(0.065364) H27J(0.032272) H28A(0.008885) H29M(0.219824)
 H29N(0.083192) H29O(0.185259) H1D(0.615902) H2D(1.503703) H1DA(0.148147)
 H2DA(0.104571) H3D(0.259344) H4D(0.41338) H5D(0.340494) H6D(0.574852)
 H7D(0.419377) H8D(0.263111) H9D(0.324537) H11K(0.50032) H11L(0.553418)
 H12D(0.660335) H13D(0.777478) H15G(0.97588) H15H(0.939803) H16J(1.053752)
 H16K(1.139299) H17K(1.11323) H19D(1.301401) H20D(1.472544) H22D(1.317401)
 H24D(1.136111) H24G(1.067077) H25A(0.935434) H25B(1.039018) H26K(0.956555)
 H27K(0.906679) H28D(0.762172) H28G(0.733259) H29P(0.73208) H29Q(0.86608)
 H29R(0.777508) H4(0.501101) H34A(0.518612) H34B(0.404602) H34C(0.531372)
 H35A(0.61283) H35B(0.506693) H3(0.592552) H32A(0.56526) H32B(0.65489)
 H32C(0.540066) H33A(0.513739) H33B(0.410154)
 Fixed Y: H1E(0.501664) H2E(0.408165) H1EA(0.939475) H2EA(0.796016)
 H3E(0.905469) H4E(1.116574) H5E(1.137591) H6E(0.830704) H7E(1.051868)
 H8E(1.139632) H9E(0.972847) H11A(0.754516) H11B(0.692328) H12E(0.695163)
 H13E(0.516461) H15E(0.591186) H16A(0.778254) H16B(0.750264) H17A(0.384626)
 H17B(0.339758) H18A(0.398674) H18B(0.316398) H19E(0.477219) H21E(0.30991)
 H22E(0.300155) H24E(0.642697) H26A(0.745794) H26B(0.737953) H27A(0.771687)
 H27B(0.675986) H28E(0.621701) H29A(0.608265) H29B(0.526629) H29C(0.472468)
 H1C(0.543927) H2C(0.589239) H1CA(-0.077015) H2CA(-0.061022) H3C(0.143149)
 H4C(0.260299) H5C(0.126785) H6C(0.129096) H7C(-0.085583) H8C(-0.122631)
 H9C(0.070568) H11C(0.290602) H11D(0.31518) H12C(0.284352) H13C(0.467081)
 H15C(0.401884) H16C(0.22774) H16D(0.288469) H17C(0.60541) H17D(0.678097)
 H18C(0.664277) H18D(0.710878) H19C(0.529869) H21C(0.741392) H22C(0.780724)
 H24C(0.447559) H26C(0.305742) H26D(0.34567) H27C(0.259676) H27D(0.331606)
 H28C(0.439318) H29D(0.454262) H29E(0.538034) H29F(0.589045) H1F(0.930048)
 H2F(1.063942) H1FA(0.438088) H2FA(0.32718) H3F(0.476013) H4F(0.675133)
 H5F(0.644762) H6F(0.530166) H7F(0.339336) H8F(0.365399) H9F(0.575249)
 H11E(0.758968) H11F(0.765082) H12F(0.746328) H13F(0.924446) H15F(0.852678)
 H16E(0.687048) H16F(0.757592) H17E(1.136788) H17F(1.052102) H18E(1.163603)
 H18F(1.123709) H19F(0.974328) H21F(1.188847) H22F(1.230833) H24F(0.907882)
 H26E(0.805461) H26F(0.760932) H27E(0.775263) H27F(0.718463) H28F(0.905622)
 H29G(0.927623) H29H(1.007843) H29I(1.061418) H1B(0.027914) H2B(-0.076797)
 H1BA(0.473926) H2BA(0.318952) H3B(0.410123) H4B(0.622124) H5B(0.667591)
 H6B(0.359592) H7B(0.573482) H8B(0.652446) H9B(0.475849) H11G(0.248511)
 H11H(0.211423) H12B(0.02302) H14B(0.109684) H15A(0.298228) H15B(0.271474)
 H16G(0.201609) H17G(-0.100303) H17H(-0.138446) H18G(-0.068946) H18H(-0.157166)
 H19B(0.000119) H21B(-0.167506) H22B(-0.180902) H24B(0.166572) H26G(0.280856)
 H26H(0.248116) H27G(0.302785) H27H(0.215288) H28B(0.143988) H29J(0.130792)
 H29K(0.065009) H29L(-0.005106) H1A(1.092439) H2A(1.068687) H1AA(0.599937)
 H2AA(0.734246) H3A(0.61151) H4A(0.403044) H5A(0.395392) H6A(0.647698)
 H7A(0.435516) H8A(0.389688) H9A(0.577091) H11I(0.805324) H11J(0.826138)
 H12A(0.8105) H13A(0.991479) H15D(0.921748) H16H(0.742833) H16I(0.794319)
 H17I(1.129705) H17J(1.194375) H18I(1.164817) H18J(1.223368) H19A(1.042549)
 H21A(1.241209) H22A(1.271703) H24A(0.940098) H26I(0.805311) H26J(0.850437)
 H27I(0.766107) H27J(0.83494) H28A(0.945877) H29M(0.948522) H29N(1.037106)
 H29O(1.083954) H1D(-0.008704) H2D(0.020847) H1DA(0.411991) H2DA(0.62097)
 H3D(0.663599) H4D(0.477289) H5D(0.320906) H6D(0.422845) H7D(0.609344)
 H8D(0.55438) H9D(0.343613) H11K(0.165295) H11L(0.199662) H12D(0.200936)
 H13D(0.021283) H15G(-0.107357) H15H(-0.178878) H16J(-0.137142) H16K(-0.188735)
 H17K(-0.005465) H19D(-0.193205) H20D(-0.202025) H22D(0.142349) H24D(0.253561)
 H24G(0.216492) H25A(0.270996) H25B(0.20257) H26K(0.090704) H27K(0.10144)
 H28D(0.273905) H28G(0.221303) H29P(0.054989) H29Q(-0.030572) H29R(-0.08035)
 H4(0.753133) H34A(0.57898) H34B(0.637777) H34C(0.552388) H35A(0.680159)
 H35B(0.75727) H3(0.245352) H32A(0.449594) H32B(0.337494) H32C(0.430136)
 H33A(0.261298) H33B(0.379386)
 Fixed Z: H1E(0.569851) H2E(0.647552) H1EA(0.586144) H2EA(0.508909)
 H3E(0.424448) H4E(0.449484) H5E(0.549418) H6E(0.426178) H7E(0.418791)
 H8E(0.511973) H9E(0.577082) H11A(0.584513) H11B(0.537865) H12E(0.487303)
 H13E(0.493792) H15E(0.511243) H16A(0.528747) H16B(0.586795) H17A(0.518758)
 H17B(0.570523) H18A(0.624095) H18B(0.57698) H19E(0.529169) H21E(0.600281)
 H22E(0.627331) H24E(0.61925) H26A(0.57125) H26B(0.624077) H27A(0.558331)
 H27B(0.519512) H28E(0.615422) H29A(0.629823) H29B(0.647512) H29C(0.632647)
 H1C(0.413082) H2C(0.393518) H1CA(0.589969) H2CA(0.57537) H3C(0.555912)
 H4C(0.561849) H5C(0.587068) H6C(0.426942) H7C(0.441207) H8C(0.45492)
 H9C(0.4648) H11C(0.48654) H11D(0.452021) H12C(0.375112) H13C(0.366141)
 H15C(0.356177) H16C(0.396347) H16D(0.454464) H17C(0.351658) H17D(0.404875)
 H18C(0.433592) H18D(0.374886) H19C(0.340223) H21C(0.367676) H22C(0.368665)
 H24C(0.397507) H26C(0.382848) H26D(0.439831) H27C(0.3957) H27D(0.343803)
 H28C(0.443112) H29D(0.495821) H29E(0.486805) H29F(0.489314) H1F(0.779322)
 H2F(0.724037) H1FA(0.896932) H2FA(0.82059) H3F(0.755501) H4F(0.794015)
 H5F(0.878351) H6F(0.834077) H7F(0.79626) H8F(0.712444) H9F(0.696334)
 H11E(0.809384) H11F(0.766996) H12F(0.699899) H13F(0.688344) H15F(0.682652)
 H16E(0.728445) H16F(0.784271) H17E(0.717724) H17F(0.668617) H18E(0.690213)
 H18F(0.750001) H19F(0.660449) H21F(0.678543) H22F(0.679096) H24F(0.722149)
 H26E(0.762908) H26F(0.705087) H27E(0.67304) H27F(0.729352) H28F(0.767669)
 H29G(0.818286) H29H(0.80859) H29I(0.807795) H1B(0.24889) H2B(0.308652)
 H1BA(0.27406) H2BA(0.202252) H3B(0.115375) H4B(0.129655) H5B(0.225864)
 H6B(0.115401) H7B(0.114118) H8B(0.207155) H9B(0.267784) H11G(0.253039)
 H11H(0.195885) H12B(0.176454) H14B(0.199968) H15A(0.212019) H15B(0.267494)
 H16G(0.163491) H17G(0.211398) H17H(0.262678) H18G(0.318801) H18H(0.275694)
 H19B(0.22342) H21B(0.285045) H22B(0.304406) H24B(0.311463) H26G(0.282218)
 H26H(0.329945) H27G(0.260285) H27H(0.219899) H28B(0.30856) H29J(0.309947)
 H29K(0.334283) H29L(0.317594) H1A(0.103107) H2A(0.057475) H1AA(-0.023421)
 H2AA(-0.000707) H3A(0.023896) H4A(0.017536) H5A(-0.01631) H6A(0.143563)
 H7A(0.141846) H8A(0.11413) H9A(0.101209) H11I(0.165085) H11J(0.121744)
 H12A(0.058119) H13A(0.054002) H15D(0.046685) H16H(0.080177) H16I(0.139941)
 H17I(0.048856) H17J(0.104611) H18I(0.131154) H18J(0.074835) H19A(0.032669)
 H21A(0.053699) H22A(0.040584) H24A(0.07703) H26I(0.071276) H26J(0.128443)
 H27I(0.088071) H27J(0.03503) H28A(0.134748) H29M(0.182847) H29N(0.181346)
 H29O(0.182754) H1D(0.841321) H2D(0.982899) H1DA(0.971828) H2DA(0.958207)
 H3D(0.996611) H4D(1.0261) H5D(1.013441) H6D(0.91227) H7D(0.877693)
 H8D(0.842827) H9D(0.852474) H11K(0.887689) H11L(0.935085) H12D(0.827921)
 H13D(0.816373) H15G(0.82739) H15H(0.873748) H16J(0.930047) H16K(0.875591)
 H17K(0.848137) H19D(0.901154) H20D(0.932764) H22D(0.95939) H24D(0.918731)
 H24G(0.968368) H25A(0.907324) H25B(0.860055) H26K(0.945275) H27K(0.838536)
 H28D(0.870817) H28G(0.92632) H29P(0.957339) H29Q(0.965593) H29R(0.946376)
 H4(0.336592) H34A(0.223912) H34B(0.268252) H34C(0.284774) H35A(0.265808)
 H35B(0.233488) H3(0.676498) H32A(0.722436) H32B(0.748424) H32C(0.784173)
 H33A(0.760952) H33B(0.746448)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Fe1E Fe 0.24500(19) 0.96260(13) 0.50140(6) 0.0578(5) Uani 1 1 d . U . . .
O1E O 0.5350(5) 0.4910(5) 0.5382(2) 0.0279(14) Uani 1 1 d . U . . .
H1E H 0.502801 0.501664 0.569851 0.042 Uiso 1 1 calc GR . . . .
O2E O 1.3965(5) 0.4715(6) 0.6348(3) 0.0360(16) Uani 1 1 d . U . . .
H2E H 1.436711 0.408165 0.647552 0.054 Uiso 1 1 calc GR . . . .
C1E C 0.0884(16) 0.9569(16) 0.5498(5) 0.139(7) Uani 1 1 d . U . A 1
H1EA H 0.081375 0.939475 0.586144 0.167 Uiso 1 1 calc R . . A 1
C2E C 0.1263(14) 0.8766(10) 0.5066(6) 0.103(5) Uani 1 1 d G U . A 1
H2EA H 0.149142 0.796016 0.508909 0.123 Uiso 1 1 calc R . . A 1
C3E C 0.1241(18) 0.9379(16) 0.4593(4) 0.157(8) Uani 1 1 d G U . A 1
H3E H 0.145160 0.905469 0.424448 0.188 Uiso 1 1 calc R . . A 1
C4E C 0.0847(18) 1.0560(13) 0.4733(9) 0.194(10) Uani 1 1 d G U . A 1
H4E H 0.074933 1.116574 0.449484 0.233 Uiso 1 1 calc R . . A 1
C5E C 0.0627(14) 1.0678(11) 0.5293(9) 0.178(10) Uani 1 1 d G U . A 1
H5E H 0.035511 1.137591 0.549418 0.213 Uiso 1 1 calc R . . A 1
C10E C 0.3982(12) 0.8598(7) 0.5089(5) 0.119(6) Uani 1 1 d . U . . .
C6E C 0.3855(12) 0.8865(9) 0.4553(4) 0.104(5) Uani 1 1 d G U . . .
H6E H 0.396610 0.830704 0.426178 0.125 Uiso 1 1 calc R . . . .
C7E C 0.3444(12) 1.0076(10) 0.4511(4) 0.132(7) Uani 1 1 d G U . . .
H7E H 0.319422 1.051868 0.418791 0.158 Uiso 1 1 calc R . . . .
C8E C 0.3316(12) 1.0557(7) 0.5022(5) 0.101(5) Uani 1 1 d G U . . .
H8E H 0.296062 1.139632 0.511973 0.121 Uiso 1 1 calc R . . . .
C9E C 0.3649(10) 0.9644(9) 0.5379(4) 0.075(3) Uani 1 1 d G U . . .
H9E H 0.358775 0.972847 0.577082 0.090 Uiso 1 1 calc R . . . .
C11E C 0.4293(11) 0.7368(10) 0.5461(9) 0.107(6) Uani 1 1 d . U . . .
H11A H 0.414991 0.754516 0.584513 0.129 Uiso 1 1 calc R . . . .
H11B H 0.383721 0.692328 0.537865 0.129 Uiso 1 1 calc R . . . .
C12E C 0.5584(9) 0.6788(8) 0.5257(5) 0.047(3) Uani 1 1 d . U . . .
H12E H 0.566431 0.695163 0.487303 0.057 Uiso 1 1 calc R . . . .
C13E C 0.6162(8) 0.5456(7) 0.5295(3) 0.0236(17) Uani 1 1 d . U . . .
H13E H 0.662632 0.516461 0.493792 0.028 Uiso 1 1 calc R . . . .
C14E C 0.7122(7) 0.5170(7) 0.5665(3) 0.0192(16) Uani 1 1 d . U . . .
C15E C 0.7574(7) 0.6094(6) 0.5494(3) 0.0216(17) Uani 1 1 d . U . . .
H15E H 0.791414 0.591186 0.511243 0.026 Uiso 1 1 calc R . . . .
C16E C 0.6449(9) 0.7191(8) 0.5503(5) 0.049(3) Uani 1 1 d . U . . .
H16A H 0.660828 0.778254 0.528747 0.058 Uiso 1 1 calc R . . . .
H16B H 0.611464 0.750264 0.586795 0.058 Uiso 1 1 calc R . . . .
C17E C 0.8160(8) 0.3996(7) 0.5571(5) 0.041(3) Uani 1 1 d . U . . .
H17A H 0.843202 0.384626 0.518758 0.049 Uiso 1 1 calc R . . . .
H17B H 0.788356 0.339758 0.570523 0.049 Uiso 1 1 calc R . . . .
C18E C 0.9231(9) 0.3922(8) 0.5854(5) 0.048(3) Uani 1 1 d . U . . .
H18A H 0.898297 0.398674 0.624095 0.058 Uiso 1 1 calc R . . . .
H18B H 0.991234 0.316398 0.576980 0.058 Uiso 1 1 calc R . . . .
C19E C 0.9645(8) 0.4886(7) 0.5682(4) 0.0264(18) Uani 1 1 d . U . . .
H19E H 0.989619 0.477219 0.529169 0.032 Uiso 1 1 calc R . . . .
C20E C 1.0745(7) 0.4828(7) 0.5916(4) 0.0264(19) Uani 1 1 d . U . . .
C21E C 1.1643(8) 0.3786(8) 0.6033(5) 0.040(3) Uani 1 1 d . U . . .
H21E H 1.152694 0.309910 0.600281 0.048 Uiso 1 1 calc R . . . .
C22E C 1.2708(9) 0.3723(9) 0.6192(5) 0.044(3) Uani 1 1 d . U . . .
H22E H 1.329917 0.300155 0.627331 0.052 Uiso 1 1 calc R . . . .
C23E C 1.2903(8) 0.4716(8) 0.6231(4) 0.031(2) Uani 1 1 d . U . . .
C24E C 1.2012(8) 0.5741(8) 0.6145(3) 0.0267(19) Uani 1 1 d . U . . .
H24E H 1.212011 0.642697 0.619250 0.032 Uiso 1 1 calc R . . . .
C25E C 1.0925(7) 0.5817(7) 0.5985(4) 0.0257(18) Uani 1 1 d . U . . .
C26E C 0.9990(10) 0.6993(8) 0.5895(5) 0.050(3) Uani 1 1 d . U . . .
H26A H 1.039482 0.745794 0.571250 0.060 Uiso 1 1 calc R . . . .
H26B H 0.957224 0.737953 0.624077 0.060 Uiso 1 1 calc R . . . .
C27E C 0.9065(10) 0.6951(8) 0.5568(5) 0.047(3) Uani 1 1 d . U . . .
H27A H 0.838360 0.771687 0.558331 0.056 Uiso 1 1 calc R . . . .
H27B H 0.943538 0.675986 0.519512 0.056 Uiso 1 1 calc R . . . .
C28E C 0.8602(7) 0.6070(7) 0.5767(4) 0.0225(18) Uani 1 1 d . U . . .
H28E H 0.831647 0.621701 0.615422 0.027 Uiso 1 1 calc R . . . .
C29E C 0.6530(9) 0.5325(12) 0.6244(4) 0.048(3) Uani 1 1 d . U . . .
H29A H 0.585438 0.608265 0.629823 0.073 Uiso 1 1 calc GR . . . .
H29B H 0.712289 0.526629 0.647512 0.073 Uiso 1 1 calc GR . . . .
H29C H 0.623455 0.472468 0.632647 0.073 Uiso 1 1 calc GR . . . .
Fe1C Fe 0.7106(2) 0.05866(13) 0.51050(8) 0.0806(8) Uani 1 1 d . U . . .
O1C O 0.5041(6) 0.5064(5) 0.4335(3) 0.0318(15) Uani 1 1 d . U . . .
H1C H 0.533220 0.543927 0.413082 0.048 Uiso 1 1 calc GR . . . .
O2C O -0.4156(5) 0.6460(5) 0.3842(3) 0.0343(15) Uani 1 1 d . U . . .
H2C H -0.430833 0.589239 0.393518 0.051 Uiso 1 1 calc GR . . . .
C1C C 0.696(2) -0.0085(12) 0.5834(6) 0.117(6) Uani 1 1 d . U . . .
H1CA H 0.684050 -0.077015 0.589969 0.140 Uiso 1 1 calc R . . . .
C2C C 0.801(2) 0.0013(11) 0.5746(7) 0.120(7) Uani 1 1 d . U . . .
H2CA H 0.877245 -0.061022 0.575370 0.144 Uiso 1 1 calc R . . . .
C3C C 0.785(2) 0.1165(11) 0.5640(7) 0.118(6) Uani 1 1 d . U . . .
H3C H 0.846847 0.143149 0.555912 0.141 Uiso 1 1 calc R . . . .
C4C C 0.667(2) 0.1801(11) 0.5673(6) 0.106(6) Uani 1 1 d . U . . .
H4C H 0.629649 0.260299 0.561849 0.127 Uiso 1 1 calc R . . . .
C5C C 0.606(2) 0.1046(12) 0.5810(6) 0.114(5) Uani 1 1 d . U . . .
H5C H 0.521126 0.126785 0.587068 0.137 Uiso 1 1 calc R . . . .
C6C C 0.7769(12) 0.0925(10) 0.4361(5) 0.064(3) Uani 1 1 d . U . . .
H6C H 0.830062 0.129096 0.426942 0.077 Uiso 1 1 calc R . . . .
C7C C 0.8100(16) -0.0286(11) 0.4428(6) 0.093(4) Uani 1 1 d . U . . .
H7C H 0.889969 -0.085583 0.441207 0.112 Uiso 1 1 calc R . . . .
C8C C 0.7073(16) -0.0489(10) 0.4520(5) 0.083(4) Uani 1 1 d . U . . .
H8C H 0.705552 -0.122631 0.454920 0.100 Uiso 1 1 calc R . . . .
C9C C 0.6032(14) 0.0591(9) 0.4565(5) 0.057(3) Uani 1 1 d . U . . .
H9C H 0.521339 0.070568 0.464800 0.068 Uiso 1 1 calc R . . . .
C10C C 0.6490(11) 0.1468(9) 0.4458(5) 0.050(3) Uani 1 1 d . U . . .
C11C C 0.5724(10) 0.2744(9) 0.4519(5) 0.050(3) Uani 1 1 d . U . . .
H11C H 0.520535 0.290602 0.486540 0.060 Uiso 1 1 calc R . . . .
H11D H 0.625736 0.315180 0.452021 0.060 Uiso 1 1 calc R . . . .
C12C C 0.4943(8) 0.3214(8) 0.4095(4) 0.036(2) Uani 1 1 d . U . . .
H12C H 0.542901 0.284352 0.375112 0.043 Uiso 1 1 calc R . . . .
C13C C 0.4483(7) 0.4530(8) 0.4042(4) 0.0278(19) Uani 1 1 d . U . . .
H13C H 0.467257 0.467081 0.366141 0.033 Uiso 1 1 calc R . . . .
C14C C 0.3111(7) 0.5028(7) 0.4172(3) 0.0222(17) Uani 1 1 d . U . . .
C15C C 0.2847(7) 0.4057(7) 0.3953(3) 0.0204(16) Uani 1 1 d . U . . .
H15C H 0.308750 0.401884 0.356177 0.024 Uiso 1 1 calc R . . . .
C16C C 0.3770(8) 0.2975(7) 0.4168(4) 0.031(2) Uani 1 1 d . U . . .
H16C H 0.389484 0.227740 0.396347 0.038 Uiso 1 1 calc R . . . .
H16D H 0.351603 0.288469 0.454464 0.038 Uiso 1 1 calc R . . . .
C17C C 0.2429(8) 0.6141(8) 0.3897(4) 0.031(2) Uani 1 1 d . U . . .
H17C H 0.275183 0.605410 0.351658 0.038 Uiso 1 1 calc R . . . .
H17D H 0.255696 0.678097 0.404875 0.038 Uiso 1 1 calc R . . . .
C18C C 0.1075(7) 0.6434(7) 0.3961(4) 0.026(2) Uani 1 1 d . U . . .
H18C H 0.072958 0.664277 0.433592 0.032 Uiso 1 1 calc R . . . .
H18D H 0.067568 0.710878 0.374886 0.032 Uiso 1 1 calc R . . . .
C19C C 0.0819(7) 0.5430(7) 0.3787(3) 0.0205(16) Uani 1 1 d . U . . .
H19C H 0.113542 0.529869 0.340223 0.025 Uiso 1 1 calc R . . . .
C20C C -0.0511(7) 0.5696(7) 0.3823(3) 0.0195(16) Uani 1 1 d . U . . .
C21C C -0.1353(8) 0.6813(7) 0.3739(3) 0.0264(18) Uani 1 1 d . U . . .
H21C H -0.108849 0.741392 0.367676 0.032 Uiso 1 1 calc R . . . .
C22C C -0.2549(7) 0.7048(7) 0.3745(3) 0.0261(19) Uani 1 1 d . U . . .
H22C H -0.310063 0.780724 0.368665 0.031 Uiso 1 1 calc R . . . .
C23C C -0.2961(8) 0.6178(8) 0.3836(3) 0.0259(18) Uani 1 1 d . U . . .
C24C C -0.2131(8) 0.5075(7) 0.3917(3) 0.0234(18) Uani 1 1 d . U . . .
H24C H -0.240013 0.447559 0.397507 0.028 Uiso 1 1 calc R . . . .
C25C C -0.0924(7) 0.4824(7) 0.3916(3) 0.0215(17) Uani 1 1 d . U . . .
C26C C -0.0089(7) 0.3595(7) 0.4016(4) 0.028(2) Uani 1 1 d . U . . .
H26C H -0.031073 0.305742 0.382848 0.034 Uiso 1 1 calc R . . . .
H26D H -0.019373 0.345670 0.439831 0.034 Uiso 1 1 calc R . . . .
C27C C 0.1242(7) 0.3349(8) 0.3829(4) 0.033(2) Uani 1 1 d . U . . .
H27C H 0.176829 0.259676 0.395700 0.040 Uiso 1 1 calc R . . . .
H27D H 0.139399 0.331606 0.343803 0.040 Uiso 1 1 calc R . . . .
C28C C 0.1522(7) 0.4299(7) 0.4042(3) 0.0193(16) Uani 1 1 d . U . . .
H28C H 0.124508 0.439318 0.443112 0.023 Uiso 1 1 calc R . . . .
C29C C 0.2739(8) 0.5229(7) 0.4779(3) 0.0283(19) Uani 1 1 d . U . . .
H29D H 0.322649 0.454262 0.495821 0.042 Uiso 1 1 calc GR . . . .
H29E H 0.188589 0.538034 0.486805 0.042 Uiso 1 1 calc GR . . . .
H29F H 0.287032 0.589045 0.489314 0.042 Uiso 1 1 calc GR . . . .
Fe1F Fe 0.93784(14) 0.50711(12) 0.79688(6) 0.0416(4) Uani 1 1 d . U . . .
O1F O 0.6476(6) 0.9706(7) 0.7543(3) 0.0432(18) Uani 1 1 d . U . . .
H1F H 0.677968 0.930048 0.779322 0.065 Uiso 1 1 calc GR . . . .
O2F O -0.2687(6) 1.1062(6) 0.7034(3) 0.0403(17) Uani 1 1 d . U . . .
H2F H -0.290615 1.063942 0.724037 0.060 Uiso 1 1 calc GR . . . .
C1F C 1.0123(12) 0.4694(10) 0.8664(5) 0.054(3) Uani 1 1 d . U . . .
H1FA H 0.984886 0.438088 0.896932 0.065 Uiso 1 1 calc R . . . .
C2F C 1.0967(11) 0.4084(11) 0.8246(6) 0.062(3) Uani 1 1 d . U . . .
H2FA H 1.138513 0.327180 0.820590 0.074 Uiso 1 1 calc R . . . .
C3F C 1.1088(12) 0.4924(12) 0.7882(6) 0.072(3) Uani 1 1 d . U . . .
H3F H 1.160695 0.476013 0.755501 0.087 Uiso 1 1 calc R . . . .
C4F C 1.0307(10) 0.6032(10) 0.8092(5) 0.046(2) Uani 1 1 d . U . . .
H4F H 1.019582 0.675133 0.794015 0.056 Uiso 1 1 calc R . . . .
C5F C 0.9752(11) 0.5847(9) 0.8555(5) 0.048(3) Uani 1 1 d . U . . .
H5F H 0.916548 0.644762 0.878351 0.058 Uiso 1 1 calc R . . . .
C6F C 0.7705(13) 0.5167(14) 0.8004(7) 0.084(4) Uani 1 1 d . U . . .
H6F H 0.713877 0.530166 0.834077 0.101 Uiso 1 1 calc R . . . .
C7F C 0.8489(14) 0.4106(13) 0.7811(7) 0.076(4) Uani 1 1 d . U . . .
H7F H 0.857345 0.339336 0.796260 0.092 Uiso 1 1 calc R . . . .
C8F C 0.9156(16) 0.4255(12) 0.7344(6) 0.084(4) Uani 1 1 d . U . . .
H8F H 0.976806 0.365399 0.712444 0.101 Uiso 1 1 calc R . . . .
C9F C 0.8774(14) 0.5416(12) 0.7256(5) 0.072(4) Uani 1 1 d . U . . .
H9F H 0.905939 0.575249 0.696334 0.087 Uiso 1 1 calc R . . . .
C10F C 0.7830(10) 0.6051(11) 0.7706(5) 0.054(3) Uani 1 1 d . U . . .
C11F C 0.7215(10) 0.7339(10) 0.7733(5) 0.052(3) Uani 1 1 d . U . . .
H11E H 0.678303 0.758968 0.809384 0.062 Uiso 1 1 calc R . . . .
H11F H 0.783613 0.765082 0.766996 0.062 Uiso 1 1 calc R . . . .
C12F C 0.6343(8) 0.7846(9) 0.7349(4) 0.041(2) Uani 1 1 d . U . . .
H12F H 0.677056 0.746328 0.699899 0.049 Uiso 1 1 calc R . . . .
C13F C 0.5915(8) 0.9146(9) 0.7269(4) 0.036(2) Uani 1 1 d . U . . .
H13F H 0.611566 0.924446 0.688344 0.044 Uiso 1 1 calc R . . . .
C14F C 0.4540(8) 0.9657(9) 0.7391(4) 0.036(2) Uani 1 1 d . U . . .
C15F C 0.4289(7) 0.8632(8) 0.7216(4) 0.0278(18) Uani 1 1 d . U . . .
H15F H 0.455388 0.852678 0.682652 0.033 Uiso 1 1 calc R . . . .
C16F C 0.5187(8) 0.7600(9) 0.7460(4) 0.039(2) Uani 1 1 d . U . . .
H16E H 0.530550 0.687048 0.728445 0.046 Uiso 1 1 calc R . . . .
H16F H 0.493638 0.757592 0.784271 0.046 Uiso 1 1 calc R . . . .
C17F C 0.3885(10) 1.0697(10) 0.7064(6) 0.059(3) Uani 1 1 d . U . . .
H17E H 0.401490 1.136788 0.717724 0.071 Uiso 1 1 calc R . . . .
H17F H 0.422290 1.052102 0.668617 0.071 Uiso 1 1 calc R . . . .
C18F C 0.2571(10) 1.0986(10) 0.7129(7) 0.066(4) Uani 1 1 d . U . . .
H18E H 0.217825 1.163603 0.690213 0.079 Uiso 1 1 calc R . . . .
H18F H 0.222177 1.123709 0.750001 0.079 Uiso 1 1 calc R . . . .
C19F C 0.2301(8) 0.9951(8) 0.6983(4) 0.035(2) Uani 1 1 d . U . . .
H19F H 0.265714 0.974328 0.660449 0.041 Uiso 1 1 calc R . . . .
C20F C 0.0966(8) 1.0217(8) 0.7006(4) 0.030(2) Uani 1 1 d . U . . .
C21F C 0.0132(9) 1.1309(8) 0.6878(5) 0.044(3) Uani 1 1 d . U . . .
H21F H 0.041546 1.188847 0.678543 0.053 Uiso 1 1 calc R . . . .
C22F C -0.1024(9) 1.1562(8) 0.6882(4) 0.041(2) Uani 1 1 d . U . . .
H22F H -0.154867 1.230833 0.679096 0.049 Uiso 1 1 calc R . . . .
C23F C -0.1473(8) 1.0744(8) 0.7019(4) 0.0280(19) Uani 1 1 d . U . . .
C24F C -0.0682(7) 0.9650(7) 0.7132(3) 0.0221(17) Uani 1 1 d . U . . .
H24F H -0.097936 0.907882 0.722149 0.027 Uiso 1 1 calc R . . . .
C25F C 0.0543(7) 0.9375(7) 0.7117(3) 0.0188(16) Uani 1 1 d . U . . .
C26F C 0.1358(7) 0.8163(7) 0.7248(4) 0.0261(18) Uani 1 1 d . U . . .
H26E H 0.117688 0.805461 0.762908 0.031 Uiso 1 1 calc R . . . .
H26F H 0.117715 0.760932 0.705087 0.031 Uiso 1 1 calc R . . . .
C27F C 0.2688(7) 0.7892(8) 0.7116(4) 0.030(2) Uani 1 1 d . U . . .
H27E H 0.293438 0.775263 0.673040 0.035 Uiso 1 1 calc R . . . .
H27F H 0.316064 0.718463 0.729352 0.035 Uiso 1 1 calc R . . . .
C28F C 0.2950(7) 0.8881(7) 0.7293(4) 0.0255(18) Uani 1 1 d . U . . .
H28F H 0.263063 0.905622 0.767669 0.031 Uiso 1 1 calc R . . . .
C29F C 0.4176(9) 0.9931(10) 0.7989(4) 0.048(3) Uani 1 1 d . U . . .
H29G H 0.467244 0.927623 0.818286 0.073 Uiso 1 1 calc GR . . . .
H29H H 0.332617 1.007843 0.808590 0.073 Uiso 1 1 calc GR . . . .
H29I H 0.429929 1.061418 0.807795 0.073 Uiso 1 1 calc GR . . . .
Fe1B Fe 0.11110(10) 0.48842(10) 0.18890(5) 0.0265(3) Uani 1 1 d . U . . .
O1B O 0.4297(5) 0.0075(5) 0.2188(2) 0.0246(13) Uani 1 1 d . U . . .
H1B H 0.389539 0.027914 0.248890 0.037 Uiso 1 1 calc GR . . . .
O2B O 1.2884(5) -0.0098(5) 0.3143(3) 0.0342(15) Uani 1 1 d . U . . .
H2B H 1.342190 -0.076797 0.308652 0.051 Uiso 1 1 calc GR . . . .
C1B C -0.0336(8) 0.4844(10) 0.2371(5) 0.043(2) Uani 1 1 d . U . . .
H1BA H -0.038235 0.473926 0.274060 0.052 Uiso 1 1 calc R . . . .
C2B C 0.0061(8) 0.3992(8) 0.1970(4) 0.034(2) Uani 1 1 d . U . . .
H2BA H 0.032788 0.318952 0.202252 0.040 Uiso 1 1 calc R . . . .
C3B C 0.0004(9) 0.4497(9) 0.1487(5) 0.044(2) Uani 1 1 d . U . . .
H3B H 0.022408 0.410123 0.115375 0.053 Uiso 1 1 calc R . . . .
C4B C -0.0425(10) 0.5676(10) 0.1567(6) 0.053(3) Uani 1 1 d . U . . .
H4B H -0.053573 0.622124 0.129655 0.063 Uiso 1 1 calc R . . . .
C5B C -0.0665(9) 0.5929(10) 0.2097(6) 0.057(3) Uani 1 1 d . U . . .
H5B H -0.098681 0.667591 0.225864 0.068 Uiso 1 1 calc R . . . .
C6B C 0.2761(8) 0.4096(8) 0.1453(4) 0.0301(19) Uani 1 1 d . U . . .
H6B H 0.294341 0.359592 0.115401 0.036 Uiso 1 1 calc R . . . .
C7B C 0.2366(8) 0.5290(8) 0.1449(4) 0.034(2) Uani 1 1 d . U . . .
H7B H 0.225048 0.573482 0.114118 0.041 Uiso 1 1 calc R . . . .
C8B C 0.2166(9) 0.5739(9) 0.1965(4) 0.040(2) Uani 1 1 d . U . . .
H8B H 0.188816 0.652446 0.207155 0.048 Uiso 1 1 calc R . . . .
C9B C 0.2477(8) 0.4743(8) 0.2305(4) 0.0317(19) Uani 1 1 d . U . . .
H9B H 0.243821 0.475849 0.267784 0.038 Uiso 1 1 calc R . . . .
C10B C 0.2837(7) 0.3773(8) 0.1978(3) 0.0251(17) Uani 1 1 d . U . . .
C11B C 0.3259(7) 0.2508(8) 0.2146(4) 0.031(2) Uani 1 1 d . U . . .
H11G H 0.301703 0.248511 0.253039 0.038 Uiso 1 1 calc R . . . .
H11H H 0.287193 0.211423 0.195885 0.038 Uiso 1 1 calc R . . . .
C12B C 0.5152(7) 0.0592(7) 0.2099(3) 0.0222(17) Uani 1 1 d . U . . .
H12B H 0.569215 0.023020 0.176454 0.027 Uiso 1 1 calc R . . . .
C13B C 0.5973(7) 0.0381(6) 0.2530(3) 0.0146(15) Uani 1 1 d . U . . .
C14B C 0.6456(7) 0.1316(7) 0.2367(3) 0.0192(16) Uani 1 1 d . U . . .
H14B H 0.689088 0.109684 0.199968 0.023 Uiso 1 1 calc R . . . .
C15B C 0.5321(7) 0.2388(7) 0.2323(4) 0.027(2) Uani 1 1 d . U . . .
H15A H 0.550331 0.298228 0.212019 0.033 Uiso 1 1 calc R . . . .
H15B H 0.488061 0.271474 0.267494 0.033 Uiso 1 1 calc R . . . .
C16B C 0.4592(7) 0.1905(8) 0.2018(4) 0.0290(19) Uani 1 1 d . U . . .
H16G H 0.479508 0.201609 0.163491 0.035 Uiso 1 1 calc R . . . .
C17B C 0.7028(7) -0.0799(7) 0.2489(3) 0.0233(18) Uani 1 1 d . U . . .
H17G H 0.737188 -0.100303 0.211398 0.028 Uiso 1 1 calc R . . . .
H17H H 0.673567 -0.138446 0.262678 0.028 Uiso 1 1 calc R . . . .
C18B C 0.8025(7) -0.0812(7) 0.2807(4) 0.0225(18) Uani 1 1 d . U . . .
H18G H 0.770677 -0.068946 0.318801 0.027 Uiso 1 1 calc R . . . .
H18H H 0.871698 -0.157166 0.275694 0.027 Uiso 1 1 calc R . . . .
C19B C 0.8443(7) 0.0128(7) 0.2625(3) 0.0184(16) Uani 1 1 d . U . . .
H19B H 0.868117 0.000119 0.223420 0.022 Uiso 1 1 calc R . . . .
C20B C 0.9567(7) 0.0070(7) 0.2846(3) 0.0191(16) Uani 1 1 d . U . . .
C21B C 1.0521(7) -0.0990(7) 0.2896(3) 0.0221(18) Uani 1 1 d . U . . .
H21B H 1.040940 -0.167506 0.285045 0.027 Uiso 1 1 calc R . . . .
C22B C 1.1627(7) -0.1077(8) 0.3009(4) 0.028(2) Uani 1 1 d . U . . .
H22B H 1.225845 -0.180902 0.304406 0.033 Uiso 1 1 calc R . . . .
C23B C 1.1793(7) -0.0087(8) 0.3070(4) 0.0263(19) Uani 1 1 d . U . . .
C24B C 1.0832(7) 0.0986(7) 0.3054(4) 0.0251(18) Uani 1 1 d . U . . .
H24B H 1.094226 0.166572 0.311463 0.030 Uiso 1 1 calc R . . . .
C25B C 0.9714(7) 0.1073(7) 0.2951(3) 0.0194(16) Uani 1 1 d . U . . .
C26B C 0.8701(7) 0.2245(7) 0.2938(4) 0.0268(19) Uani 1 1 d . U . . .
H26G H 0.904077 0.280856 0.282218 0.032 Uiso 1 1 calc R . . . .
H26H H 0.826229 0.248116 0.329945 0.032 Uiso 1 1 calc R . . . .
C27B C 0.7817(7) 0.2269(7) 0.2569(3) 0.0209(17) Uani 1 1 d . U . . .
H27G H 0.712265 0.302785 0.260285 0.025 Uiso 1 1 calc R . . . .
H27H H 0.821711 0.215288 0.219899 0.025 Uiso 1 1 calc R . . . .
C28B C 0.7383(7) 0.1332(6) 0.2706(3) 0.0171(16) Uani 1 1 d . U . . .
H28B H 0.701578 0.143988 0.308560 0.021 Uiso 1 1 calc R . . . .
C29B C 0.5258(7) 0.0591(8) 0.3088(3) 0.0240(18) Uani 1 1 d . U . . .
H29J H 0.453076 0.130792 0.309947 0.036 Uiso 1 1 calc GR . . . .
H29K H 0.575734 0.065009 0.334283 0.036 Uiso 1 1 calc GR . . . .
H29L H 0.503022 -0.005106 0.317594 0.036 Uiso 1 1 calc GR . . . .
Fe1A Fe 0.66930(12) 0.55244(10) 0.06130(6) 0.0353(4) Uani 1 1 d . U . . .
O1A O 0.3851(6) 1.0285(5) 0.1167(2) 0.0289(14) Uani 1 1 d . U . . .
H1A H 0.372604 1.092439 0.103107 0.043 Uiso 1 1 calc GR . . . .
O2A O -0.5164(5) 1.1249(5) 0.0470(2) 0.0219(12) Uani 1 1 d . U . . .
H2A H -0.531451 1.068687 0.057475 0.033 Uiso 1 1 calc GR . . . .
C1A C 0.6272(13) 0.5774(10) -0.0135(5) 0.059(3) Uani 1 1 d . U . . .
H1AA H 0.549266 0.599937 -0.023421 0.070 Uiso 1 1 calc R . . . .
C2A C 0.6818(13) 0.6526(10) -0.0002(5) 0.062(3) Uani 1 1 d . U . . .
H2AA H 0.646344 0.734246 -0.000707 0.074 Uiso 1 1 calc R . . . .
C3A C 0.7978(12) 0.5837(9) 0.0137(4) 0.050(3) Uani 1 1 d . U . . .
H3A H 0.852825 0.611510 0.023896 0.060 Uiso 1 1 calc R . . . .
C4A C 0.8171(12) 0.4673(10) 0.0096(4) 0.055(3) Uani 1 1 d . U . . .
H4A H 0.886146 0.403044 0.017536 0.067 Uiso 1 1 calc R . . . .
C5A C 0.7130(14) 0.4634(10) -0.0087(4) 0.059(3) Uani 1 1 d . U . . .
H5A H 0.703515 0.395392 -0.016310 0.071 Uiso 1 1 calc R . . . .
C6A C 0.6662(9) 0.6079(10) 0.1354(5) 0.048(3) Uani 1 1 d . U . . .
H6A H 0.712674 0.647698 0.143563 0.058 Uiso 1 1 calc R . . . .
C7A C 0.7032(9) 0.4903(10) 0.1339(4) 0.041(2) Uani 1 1 d . U . . .
H7A H 0.778619 0.435516 0.141846 0.049 Uiso 1 1 calc R . . . .
C8A C 0.6110(9) 0.4645(9) 0.1187(4) 0.039(2) Uani 1 1 d . U . . .
H8A H 0.613785 0.389688 0.114130 0.047 Uiso 1 1 calc R . . . .
C9A C 0.5144(9) 0.5683(8) 0.1116(5) 0.042(2) Uani 1 1 d . U . . .
H9A H 0.439992 0.577091 0.101209 0.051 Uiso 1 1 calc R . . . .
C10A C 0.5486(9) 0.6589(9) 0.1230(5) 0.048(3) Uani 1 1 d . U . . .
C11A C 0.4727(9) 0.7872(8) 0.1280(4) 0.040(2) Uani 1 1 d . U . . .
H11I H 0.433728 0.805324 0.165085 0.048 Uiso 1 1 calc R . . . .
H11J H 0.528183 0.826138 0.121744 0.048 Uiso 1 1 calc R . . . .
C12A C 0.3802(8) 0.8391(8) 0.0948(5) 0.044(3) Uani 1 1 d . U . . .
H12A H 0.420446 0.810500 0.058119 0.053 Uiso 1 1 calc R . . . .
C13A C 0.3253(7) 0.9741(7) 0.0923(4) 0.0236(18) Uani 1 1 d . U . . .
H13A H 0.334247 0.991479 0.054002 0.028 Uiso 1 1 calc R . . . .
C14A C 0.1899(7) 1.0170(7) 0.1102(3) 0.0183(16) Uani 1 1 d . U . . .
C15A C 0.1684(7) 0.9186(6) 0.0858(3) 0.0175(16) Uani 1 1 d . U . . .
H15D H 0.188418 0.921748 0.046685 0.021 Uiso 1 1 calc R . . . .
C16A C 0.2680(8) 0.8103(8) 0.1026(4) 0.029(2) Uani 1 1 d . U . . .
H16H H 0.281307 0.742833 0.080177 0.035 Uiso 1 1 calc R . . . .
H16I H 0.248403 0.794319 0.139941 0.035 Uiso 1 1 calc R . . . .
C17A C 0.1146(7) 1.1308(6) 0.0868(3) 0.0203(17) Uani 1 1 d . U . . .
H17I H 0.144940 1.129705 0.048856 0.024 Uiso 1 1 calc R . . . .
H17J H 0.123343 1.194375 0.104611 0.024 Uiso 1 1 calc R . . . .
C18A C -0.0194(7) 1.1527(7) 0.0932(4) 0.0231(18) Uani 1 1 d . U . . .
H18I H -0.052830 1.164817 0.131154 0.028 Uiso 1 1 calc R . . . .
H18J H -0.064260 1.223368 0.074835 0.028 Uiso 1 1 calc R . . . .
C19A C -0.0358(6) 1.0514(6) 0.0706(3) 0.0134(15) Uani 1 1 d . U . . .
H19A H 0.000457 1.042549 0.032669 0.016 Uiso 1 1 calc R . . . .
C20A C -0.1685(6) 1.0721(6) 0.0706(3) 0.0137(15) Uani 1 1 d . U . . .
C21A C -0.2506(7) 1.1793(6) 0.0576(3) 0.0186(16) Uani 1 1 d . U . . .
H21A H -0.226334 1.241209 0.053699 0.022 Uiso 1 1 calc R . . . .
C22A C -0.3675(7) 1.1984(7) 0.0503(3) 0.0206(17) Uani 1 1 d . U . . .
H22A H -0.421683 1.271703 0.040584 0.025 Uiso 1 1 calc R . . . .
C23A C -0.4029(7) 1.1081(7) 0.0576(3) 0.0169(15) Uani 1 1 d . U . . .
C24A C -0.3222(6) 1.0011(6) 0.0717(3) 0.0150(15) Uani 1 1 d . U . . .
H24A H -0.347539 0.940098 0.077030 0.018 Uiso 1 1 calc R . . . .
C25A C -0.2057(7) 0.9823(6) 0.0780(3) 0.0151(15) Uani 1 1 d . U . . .
C26A C -0.1199(7) 0.8621(7) 0.0901(3) 0.0209(17) Uani 1 1 d . U . . .
H26I H -0.137554 0.805311 0.071276 0.025 Uiso 1 1 calc R . . . .
H26J H -0.133709 0.850437 0.128443 0.025 Uiso 1 1 calc R . . . .
C27A C 0.0130(7) 0.8400(6) 0.0740(3) 0.0200(17) Uani 1 1 d . U . . .
H27I H 0.065364 0.766107 0.088071 0.024 Uiso 1 1 calc R . . . .
H27J H 0.032272 0.834940 0.035030 0.024 Uiso 1 1 calc R . . . .
C28A C 0.0357(7) 0.9377(6) 0.0958(3) 0.0159(16) Uani 1 1 d . U . . .
H28A H 0.008885 0.945877 0.134748 0.019 Uiso 1 1 calc R . . . .
C29A C 0.1676(8) 1.0221(8) 0.1694(3) 0.030(2) Uani 1 1 d . U . . .
H29M H 0.219824 0.948522 0.182847 0.046 Uiso 1 1 calc GR . . . .
H29N H 0.083192 1.037106 0.181346 0.046 Uiso 1 1 calc GR . . . .
H29O H 0.185259 1.083954 0.182754 0.046 Uiso 1 1 calc GR . . . .
Fe1D Fe 0.33634(11) 0.46617(11) 0.93482(5) 0.0315(3) Uani 1 1 d . U . . .
O1D O 0.6690(5) -0.0323(5) 0.8614(2) 0.0261(14) Uani 1 1 d . U . . .
H1D H 0.615902 -0.008704 0.841321 0.039 Uiso 1 1 calc GR . . . .
O2D O 1.5188(5) -0.0376(5) 0.9640(2) 0.0255(13) Uani 1 1 d . U . . .
H2D H 1.503703 0.020847 0.982899 0.038 Uiso 1 1 calc GR . . . .
C1D C 0.1950(10) 0.4504(10) 0.9811(4) 0.043(2) Uani 1 1 d . U . . .
H1DA H 0.148147 0.411991 0.971828 0.051 Uiso 1 1 calc R . . . .
C2D C 0.1697(9) 0.5672(9) 0.9741(4) 0.043(2) Uani 1 1 d . U . . .
H2DA H 0.104571 0.620970 0.958207 0.052 Uiso 1 1 calc R . . . .
C3D C 0.2572(10) 0.5902(9) 0.9946(4) 0.043(2) Uani 1 1 d . U . . .
H3D H 0.259344 0.663599 0.996611 0.051 Uiso 1 1 calc R . . . .
C4D C 0.3426(10) 0.4865(9) 1.0120(4) 0.045(3) Uani 1 1 d . U . . .
H4D H 0.413380 0.477289 1.026100 0.054 Uiso 1 1 calc R . . . .
C5D C 0.3025(10) 0.3992(9) 1.0045(4) 0.044(2) Uani 1 1 d . U . . .
H5D H 0.340494 0.320906 1.013441 0.052 Uiso 1 1 calc R . . . .
C6D C 0.5069(8) 0.4289(8) 0.8966(5) 0.040(2) Uani 1 1 d . U . . .
H6D H 0.574852 0.422845 0.912270 0.047 Uiso 1 1 calc R . . . .
C7D C 0.4189(10) 0.5350(9) 0.8772(4) 0.044(2) Uani 1 1 d . U . . .
H7D H 0.419377 0.609344 0.877693 0.053 Uiso 1 1 calc R . . . .
C8D C 0.3320(9) 0.5036(10) 0.8574(4) 0.042(2) Uani 1 1 d . U . . .
H8D H 0.263111 0.554380 0.842827 0.051 Uiso 1 1 calc R . . . .
C9D C 0.3665(8) 0.3855(9) 0.8634(4) 0.035(2) Uani 1 1 d . U . . .
H9D H 0.324537 0.343613 0.852474 0.041 Uiso 1 1 calc R . . . .
C10D C 0.4734(8) 0.3357(8) 0.8881(4) 0.031(2) Uani 1 1 d . U . . .
C11D C 0.5442(7) 0.2104(7) 0.8972(4) 0.0283(19) Uani 1 1 d . U . . .
H11K H 0.500320 0.165295 0.887689 0.034 Uiso 1 1 calc R . . . .
H11L H 0.553418 0.199662 0.935085 0.034 Uiso 1 1 calc R . . . .
C12D C 0.6709(7) 0.1661(7) 0.8633(3) 0.0230(17) Uani 1 1 d . U . . .
H12D H 0.660335 0.200936 0.827921 0.028 Uiso 1 1 calc R . . . .
C13D C 0.7405(7) 0.0337(7) 0.8543(3) 0.0190(16) Uani 1 1 d . U . . .
H13D H 0.777478 0.021283 0.816373 0.023 Uiso 1 1 calc R . . . .
C14D C 0.8461(7) -0.0019(7) 0.8866(3) 0.0154(15) Uani 1 1 d . U . . .
C15D C 0.9573(7) -0.1104(7) 0.8661(4) 0.0252(18) Uani 1 1 d . U . . .
H15G H 0.975880 -0.107357 0.827390 0.030 Uiso 1 1 calc R . . . .
H15H H 0.939803 -0.178878 0.873748 0.030 Uiso 1 1 calc R . . . .
C16D C 1.0679(7) -0.1219(7) 0.8921(4) 0.0238(18) Uani 1 1 d . U . . .
H16J H 1.053752 -0.137142 0.930047 0.029 Uiso 1 1 calc R . . . .
H16K H 1.139299 -0.188735 0.875591 0.029 Uiso 1 1 calc R . . . .
C17D C 1.0941(7) -0.0142(6) 0.8868(3) 0.0165(15) Uani 1 1 d . U . . .
H17K H 1.113230 -0.005465 0.848137 0.020 Uiso 1 1 calc R . . . .
C18D C 1.2029(7) -0.0210(7) 0.9114(3) 0.0171(15) Uani 1 1 d . U . . .
C19D C 1.3036(7) -0.1242(7) 0.9130(3) 0.0236(18) Uani 1 1 d . U . . .
H19D H 1.301401 -0.193205 0.901154 0.028 Uiso 1 1 calc R . . . .
C20D C 1.4067(8) -0.1297(7) 0.9312(4) 0.0281(19) Uani 1 1 d . U . . .
H20D H 1.472544 -0.202025 0.932764 0.034 Uiso 1 1 calc R . . . .
C21D C 1.4141(7) -0.0307(7) 0.9471(3) 0.0214(17) Uani 1 1 d . U . . .
C22D C 1.3143(7) 0.0741(7) 0.9472(3) 0.0205(16) Uani 1 1 d . U . . .
H22D H 1.317401 0.142349 0.959390 0.025 Uiso 1 1 calc R . . . .
C23D C 1.2089(7) 0.0793(6) 0.9293(3) 0.0165(15) Uani 1 1 d . U . . .
C24D C 1.1050(7) 0.1956(6) 0.9313(3) 0.0213(17) Uani 1 1 d . U . . .
H24D H 1.136111 0.253561 0.918731 0.026 Uiso 1 1 calc R . . . .
H24G H 1.067077 0.216492 0.968368 0.026 Uiso 1 1 calc R . . . .
C25D C 1.0094(7) 0.2001(7) 0.8979(3) 0.0215(17) Uani 1 1 d . U . . .
H25A H 0.935434 0.270996 0.907324 0.026 Uiso 1 1 calc R . . . .
H25B H 1.039018 0.202570 0.860055 0.026 Uiso 1 1 calc R . . . .
C26D C 0.9802(7) 0.0961(6) 0.9066(3) 0.0165(16) Uani 1 1 d . U . . .
H26K H 0.956555 0.090704 0.945275 0.020 Uiso 1 1 calc R . . . .
C27D C 0.8776(7) 0.1027(7) 0.8771(3) 0.0156(15) Uani 1 1 d . U . . .
H27K H 0.906679 0.101440 0.838536 0.019 Uiso 1 1 calc R . . . .
C28D C 0.7584(7) 0.2047(7) 0.8879(4) 0.0208(17) Uani 1 1 d . U . . .
H28D H 0.762172 0.273905 0.870817 0.025 Uiso 1 1 calc R . . . .
H28G H 0.733259 0.221303 0.926320 0.025 Uiso 1 1 calc R . . . .
C29D C 0.8014(7) -0.0157(7) 0.9442(3) 0.0226(17) Uani 1 1 d . U . . .
H29P H 0.732080 0.054989 0.957339 0.034 Uiso 1 1 calc GR . . . .
H29Q H 0.866080 -0.030572 0.965593 0.034 Uiso 1 1 calc GR . . . .
H29R H 0.777508 -0.080350 0.946376 0.034 Uiso 1 1 calc GR . . . .
O4 O 0.4637(6) 0.7807(6) 0.3109(3) 0.0435(18) Uani 1 1 d . U . . .
H4 H 0.501101 0.753133 0.336592 0.065 Uiso 1 1 calc GR . . . .
C34 C 0.4921(15) 0.6114(14) 0.2601(5) 0.077(5) Uani 1 1 d . U . . .
H34A H 0.518612 0.578980 0.223912 0.116 Uiso 1 1 calc GR . . . .
H34B H 0.404602 0.637777 0.268252 0.116 Uiso 1 1 calc GR . . . .
H34C H 0.531372 0.552388 0.284774 0.116 Uiso 1 1 calc GR . . . .
C35 C 0.5250(12) 0.7099(10) 0.2650(5) 0.056(3) Uani 1 1 d . U . . .
H35A H 0.612830 0.680159 0.265808 0.067 Uiso 1 1 calc R . . . .
H35B H 0.506693 0.757270 0.233488 0.067 Uiso 1 1 calc R . . . .
O3 O 0.5191(6) 0.2880(6) 0.6844(3) 0.0385(16) Uani 1 1 d . U . . .
H3 H 0.592552 0.245352 0.676498 0.058 Uiso 1 1 calc GR . . . .
C32 C 0.5707(11) 0.3919(11) 0.7492(5) 0.053(3) Uani 1 1 d . U . . .
H32A H 0.565260 0.449594 0.722436 0.080 Uiso 1 1 calc GR . . . .
H32B H 0.654890 0.337494 0.748424 0.080 Uiso 1 1 calc GR . . . .
H32C H 0.540066 0.430136 0.784173 0.080 Uiso 1 1 calc GR . . . .
C33 C 0.4965(9) 0.3279(9) 0.7377(4) 0.038(2) Uani 1 1 d . U . . .
H33A H 0.513739 0.261298 0.760952 0.046 Uiso 1 1 calc R . . . .
H33B H 0.410154 0.379386 0.746448 0.046 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Fe1E C1E 2.169(14) . ?
C1Ea C2E 1.4200 . ?
Fe1E C2E 2.145(13) . ?
Fe1E C3E 2.077(15) . ?
C2Ea C3E 1.4200 . ?
C3Ea C4E 1.4200 . ?
Fe1E C4E 2.059(16) . ?
C1Ea C5E 1.4200 . ?
C4Ea C5E 1.4200 . ?
Fe1E C5E 2.117(15) . ?
Fe1E C10E 1.836(12) . ?
Fe1E C6E 1.856(12) . ?
Fe1E C7E 1.892(12) . ?
Fe1E C8E 1.894(11) . ?
Fe1E C9E 1.859(10) . ?
O1E C13E 1.426(10) . ?
O2E C23E 1.380(10) . ?
C10E C6E 1.4200 . ?
C10E C9E 1.4200 . ?
C10E C11E 1.743(19) . ?
C6E C7E 1.4200 . ?
C7E C8E 1.4200 . ?
C8E C9E 1.4200 . ?
C11E C12E 1.473(18) . ?
C12E C13E 1.556(12) . ?
C12E C16E 1.562(12) . ?
C13E C14E 1.535(10) . ?
C14E C15E 1.526(10) . ?
C14E C17E 1.516(12) . ?
C14E C29E 1.537(13) . ?
C15E C16E 1.510(12) . ?
C15E C28E 1.516(10) . ?
C17E C18E 1.558(13) . ?
C18E C19E 1.545(12) . ?
C19E C20E 1.527(11) . ?
C19E C28E 1.525(12) . ?
C20E C21E 1.393(12) . ?
C20E C25E 1.386(12) . ?
C21E C22E 1.394(13) . ?
C22E C23E 1.390(13) . ?
C23E C24E 1.354(12) . ?
C24E C25E 1.416(11) . ?
C25E C26E 1.505(12) . ?
C26E C27E 1.521(12) . ?
C27E C28E 1.502(11) . ?
Fe1C C1C 2.049(16) . ?
Fe1C C2C 2.059(14) . ?
Fe1C C3C 2.050(14) . ?
Fe1C C4C 2.006(13) . ?
Fe1C C5C 2.014(19) . ?
Fe1C C6C 2.072(15) . ?
Fe1C C7C 2.033(16) . ?
Fe1C C8C 2.072(10) . ?
Fe1C C9C 2.036(12) . ?
Fe1C C10C 2.031(10) . ?
O1C C13C 1.432(10) . ?
O2C C23C 1.360(10) . ?
C1C C2C 1.34(3) . ?
C1C C5C 1.42(2) . ?
C2C C3C 1.424(17) . ?
C3C C4C 1.33(3) . ?
C4C C5C 1.46(2) . ?
C6C C7C 1.439(18) . ?
C6C C10C 1.422(17) . ?
C7C C8C 1.38(2) . ?
C8C C9C 1.440(18) . ?
C9C C10C 1.448(15) . ?
C10C C11C 1.509(14) . ?
C11C C12C 1.497(14) . ?
C12C C13C 1.544(13) . ?
C12C C16C 1.579(12) . ?
C13C C14C 1.530(11) . ?
C14C C15C 1.538(11) . ?
C14C C17C 1.532(11) . ?
C14C C29C 1.555(12) . ?
C15C C16C 1.531(11) . ?
C15C C28C 1.514(11) . ?
C17C C18C 1.535(11) . ?
C18C C19C 1.527(11) . ?
C19C C20C 1.519(11) . ?
C19C C28C 1.529(11) . ?
C20C C21C 1.409(12) . ?
C20C C25C 1.401(11) . ?
C21C C22C 1.373(12) . ?
C22C C23C 1.398(11) . ?
C23C C24C 1.389(12) . ?
C24C C25C 1.384(11) . ?
C25C C26C 1.520(11) . ?
C26C C27C 1.542(12) . ?
C27C C28C 1.522(11) . ?
Fe1F C1F 2.069(11) . ?
Fe1F C2F 2.055(12) . ?
Fe1F C3F 2.014(13) . ?
Fe1F C4F 2.042(10) . ?
Fe1F C5F 2.020(11) . ?
Fe1F C6F 2.001(14) . ?
Fe1F C7F 2.031(12) . ?
Fe1F C8F 2.039(13) . ?
Fe1F C9F 2.033(12) . ?
Fe1F C10F 1.999(11) . ?
O1F C13F 1.430(10) . ?
O2F C23F 1.373(10) . ?
C1F C2F 1.381(19) . ?
C1F C5F 1.382(15) . ?
C2F C3F 1.442(19) . ?
C3F C4F 1.412(18) . ?
C4F C5F 1.351(16) . ?
C6F C7F 1.36(2) . ?
C6F C10F 1.393(18) . ?
C7F C8F 1.41(2) . ?
C8F C9F 1.381(19) . ?
C9F C10F 1.497(19) . ?
C10F C11F 1.499(17) . ?
C11F C12F 1.490(14) . ?
C12F C13F 1.538(15) . ?
C12F C16F 1.565(13) . ?
C13F C14F 1.531(12) . ?
C14F C15F 1.549(13) . ?
C14F C17F 1.537(15) . ?
C14F C29F 1.541(14) . ?
C15F C16F 1.514(13) . ?
C15F C28F 1.529(11) . ?
C17F C18F 1.488(14) . ?
C18F C19F 1.553(14) . ?
C19F C20F 1.527(12) . ?
C19F C28F 1.536(13) . ?
C20F C21F 1.413(13) . ?
C20F C25F 1.380(11) . ?
C21F C22F 1.321(14) . ?
C22F C23F 1.384(12) . ?
C23F C24F 1.385(12) . ?
C24F C25F 1.395(11) . ?
C25F C26F 1.517(12) . ?
C26F C27F 1.516(11) . ?
C27F C28F 1.517(12) . ?
Fe1B C1B 2.039(10) . ?
Fe1B C2B 2.030(9) . ?
Fe1B C3B 2.029(10) . ?
Fe1B C4B 2.023(10) . ?
Fe1B C5B 2.040(10) . ?
Fe1B C6B 2.034(10) . ?
Fe1B C7B 2.016(9) . ?
Fe1B C8B 2.037(9) . ?
Fe1B C9B 2.054(9) . ?
Fe1B C10B 2.053(8) . ?
O1B C12B 1.445(9) . ?
O2B C23B 1.375(9) . ?
C1B C2B 1.399(14) . ?
C1B C5B 1.462(17) . ?
C2B C3B 1.374(14) . ?
C3B C4B 1.385(16) . ?
C4B C5B 1.366(18) . ?
C6B C7B 1.396(13) . ?
C6B C10B 1.401(12) . ?
C7B C8B 1.402(15) . ?
C8B C9B 1.467(14) . ?
C9B C10B 1.388(13) . ?
C10B C11B 1.548(12) . ?
C11B C16B 1.490(12) . ?
C12B C13B 1.540(10) . ?
C12B C16B 1.548(12) . ?
C13B C14B 1.559(10) . ?
C13B C17B 1.527(11) . ?
C13B C29B 1.538(11) . ?
C14B C15B 1.517(11) . ?
C14B C28B 1.533(10) . ?
C15B C16B 1.567(11) . ?
C17B C18B 1.557(11) . ?
C18B C19B 1.525(10) . ?
C19B C20B 1.539(10) . ?
C19B C28B 1.550(11) . ?
C20B C21B 1.398(11) . ?
C20B C25B 1.400(11) . ?
C21B C22B 1.389(11) . ?
C22B C23B 1.375(12) . ?
C23B C24B 1.398(12) . ?
C24B C25B 1.395(10) . ?
C25B C26B 1.507(11) . ?
C26B C27B 1.525(11) . ?
C27B C28B 1.512(10) . ?
Fe1A C1A 2.034(11) . ?
Fe1A C2A 2.030(12) . ?
Fe1A C3A 2.025(12) . ?
Fe1A C4A 2.007(12) . ?
Fe1A C5A 2.031(11) . ?
Fe1A C6A 2.032(11) . ?
Fe1A C7A 2.030(11) . ?
Fe1A C8A 2.053(11) . ?
Fe1A C9A 2.086(11) . ?
Fe1A C10A 2.087(12) . ?
O1A C13A 1.408(9) . ?
O2A C23A 1.386(9) . ?
C1A C2A 1.447(16) . ?
C1A C5A 1.419(16) . ?
C2A C3A 1.424(17) . ?
C3A C4A 1.407(16) . ?
C4A C5A 1.441(19) . ?
C6A C7A 1.377(16) . ?
C6A C10A 1.401(14) . ?
C7A C8A 1.407(14) . ?
C8A C9A 1.398(14) . ?
C9A C10A 1.430(13) . ?
C10A C11A 1.513(14) . ?
C11A C12A 1.441(13) . ?
C12A C13A 1.574(12) . ?
C12A C16A 1.553(11) . ?
C13A C14A 1.529(11) . ?
C14A C15A 1.547(10) . ?
C14A C17A 1.525(11) . ?
C14A C29A 1.501(12) . ?
C15A C16A 1.524(11) . ?
C15A C28A 1.533(10) . ?
C17A C18A 1.540(11) . ?
C18A C19A 1.527(10) . ?
C19A C20A 1.542(10) . ?
C19A C28A 1.533(10) . ?
C20A C21A 1.390(10) . ?
C20A C25A 1.397(10) . ?
C21A C22A 1.395(10) . ?
C22A C23A 1.389(11) . ?
C23A C24A 1.392(11) . ?
C24A C25A 1.384(10) . ?
C25A C26A 1.516(10) . ?
C26A C27A 1.537(11) . ?
C27A C28A 1.519(10) . ?
Fe1D C1D 2.043(11) . ?
Fe1D C2D 2.051(10) . ?
Fe1D C3D 2.060(10) . ?
Fe1D C4D 2.015(10) . ?
Fe1D C5D 2.022(11) . ?
Fe1D C6D 2.055(10) . ?
Fe1D C7D 2.055(12) . ?
Fe1D C8D 2.027(11) . ?
Fe1D C9D 2.034(9) . ?
Fe1D C10D 2.072(9) . ?
O1D C13D 1.438(9) . ?
O2D C21D 1.382(9) . ?
C1D C2D 1.403(15) . ?
C1D C5D 1.423(15) . ?
C2D C3D 1.394(15) . ?
C3D C4D 1.417(14) . ?
C4D C5D 1.415(15) . ?
C6D C7D 1.470(14) . ?
C6D C10D 1.439(13) . ?
C7D C8D 1.439(16) . ?
C8D C9D 1.398(15) . ?
C9D C10D 1.433(12) . ?
C10D C11D 1.504(12) . ?
C11D C12D 1.559(12) . ?
C12D C13D 1.555(12) . ?
C12D C28D 1.560(10) . ?
C13D C14D 1.538(10) . ?
C14D C15D 1.532(11) . ?
C14D C27D 1.539(10) . ?
C14D C29D 1.532(11) . ?
C15D C16D 1.547(11) . ?
C16D C17D 1.534(11) . ?
C17D C18D 1.524(10) . ?
C17D C26D 1.557(11) . ?
C18D C19D 1.394(11) . ?
C18D C23D 1.403(11) . ?
C19D C20D 1.385(11) . ?
C20D C21D 1.377(12) . ?
C21D C22D 1.396(11) . ?
C22D C23D 1.408(10) . ?
C23D C24D 1.506(11) . ?
C24D C25D 1.528(10) . ?
C25D C26D 1.513(10) . ?
C26D C27D 1.531(10) . ?
C27D C28D 1.504(11) . ?
O4 C35 1.420(13) . ?
C34 C35 1.481(17) . ?
O3 C33 1.420(12) . ?
C32 C33 1.509(14) . ?

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
C4Ea C5Ea Fe1E 67.9(6) . . ?
C4Ea C3Ea Fe1E 69.2(6) . . ?
C10E Fe1E C1E 121.7(7) . . ?
C10E Fe1E C2E 110.3(5) . . ?
C2Ea C1Ea Fe1E 69.9(5) . . ?
C2Ea C3Ea Fe1E 73.0(6) . . ?
C3Ea C2Ea Fe1E 67.8(6) . . ?
C3Ea C4Ea Fe1E 70.6(5) . . ?
C1Ea C5Ea Fe1E 72.7(5) . . ?
C1Ea C2Ea Fe1E 71.7(5) . . ?
C5Ea C4Ea Fe1E 72.3(6) . . ?
C5Ea C1Ea Fe1E 68.7(5) . . ?
C5Ea Fe1E C1E 38.7(2) . . ?
C3Ea C2Ea C1E 108.0 . . ?
C3Ea Fe1E C1E 65.5(3) . . ?
C4Ea Fe1E C1E 65.8(3) . . ?
C2Ea Fe1E C1E 38.4(2) . . ?
C5Ea Fe1E C2E 65.2(3) . . ?
C3Ea Fe1E C2E 39.3(2) . . ?
C4Ea Fe1E C2E 66.2(3) . . ?
C10E Fe1E C3E 127.6(6) . . ?
C10E Fe1E C4E 164.6(8) . . ?
C10E Fe1E C5E 154.2(8) . . ?
C10E Fe1E C6E 45.2(3) . . ?
C10E Fe1E C7E 76.1(3) . . ?
C10E Fe1E C8E 76.0(3) . . ?
C10E Fe1E C9E 45.2(2) . . ?
C6E Fe1E C1E 148.4(6) . . ?
C6E Fe1E C2E 112.3(5) . . ?
C6E Fe1E C3E 99.0(6) . . ?
C6E Fe1E C4E 120.8(8) . . ?
C6E Fe1E C5E 160.5(8) . . ?
C6E Fe1E C7E 44.5(3) . . ?
C6E Fe1E C8E 75.6(3) . . ?
C6E Fe1E C9E 76.4(3) . . ?
C7E Fe1E C1E 162.2(6) . . ?
C7E Fe1E C2E 141.0(5) . . ?
C7E Fe1E C3E 105.4(6) . . ?
C7E Fe1E C4E 97.2(6) . . ?
C7E Fe1E C5E 124.4(7) . . ?
C7E Fe1E C8E 44.1(2) . . ?
C8E Fe1E C1E 134.2(5) . . ?
C8E Fe1E C2E 172.0(5) . . ?
C8E Fe1E C3E 140.5(6) . . ?
C8E Fe1E C4E 109.0(6) . . ?
C8E Fe1E C5E 106.9(5) . . ?
C9E Fe1E C1E 115.6(5) . . ?
C9E Fe1E C2E 137.0(5) . . ?
C9E Fe1E C3E 172.6(6) . . ?
C9E Fe1E C4E 147.3(6) . . ?
C9E Fe1E C5E 119.4(6) . . ?
C9E Fe1E C7E 75.5(3) . . ?
C9E Fe1E C8E 44.5(2) . . ?
C4Ea Fe1E C3E 40.2(3) . . ?
C1Ea C5Ea C4E 108.0 . . ?
C2Ea C3Ea C4E 108.0 . . ?
C3Ea Fe1E C5E 66.4(3) . . ?
C3Ea C4Ea C5E 108.0 . . ?
C2Ea C1Ea C5E 108.0 . . ?
C4Ea Fe1E C5E 39.7(3) . . ?
C6E C10E Fe1E 68.2(4) . . ?
C6E C10E C9E 108.0 . . ?
C6E C10E C11E 135.7(9) . . ?
C9E C10E Fe1E 68.3(4) . . ?
C9E C10E C11E 115.9(9) . . ?
C11E C10E Fe1E 123.4(9) . . ?
C10E C6E Fe1E 66.6(4) . . ?
C10E C6E C7E 108.0 . . ?
C7E C6E Fe1E 69.1(4) . . ?
C6E C7E Fe1E 66.4(4) . . ?
C6E C7E C8E 108.0 . . ?
C8E C7E Fe1E 68.0(4) . . ?
C7E C8E Fe1E 67.9(4) . . ?
C9E C8E Fe1E 66.5(4) . . ?
C9E C8E C7E 108.0 . . ?
C10E C9E Fe1E 66.5(4) . . ?
C8E C9E Fe1E 69.1(4) . . ?
C8E C9E C10E 108.0 . . ?
C12E C11E C10E 97.2(12) . . ?
C11E C12E C13E 116.1(9) . . ?
C11E C12E C16E 116.7(11) . . ?
C13E C12E C16E 104.2(7) . . ?
O1E C13E C12E 116.3(7) . . ?
O1E C13E C14E 117.7(6) . . ?
C14E C13E C12E 106.7(6) . . ?
C13E C14E C29E 110.1(7) . . ?
C15E C14E C13E 98.2(6) . . ?
C15E C14E C29E 113.3(7) . . ?
C17E C14E C13E 115.5(7) . . ?
C17E C14E C15E 109.2(7) . . ?
C17E C14E C29E 110.2(8) . . ?
C16E C15E C14E 104.8(7) . . ?
C16E C15E C28E 119.8(7) . . ?
C28E C15E C14E 114.6(6) . . ?
C15E C16E C12E 102.5(7) . . ?
C14E C17E C18E 111.0(8) . . ?
C19E C18E C17E 111.3(8) . . ?
C20E C19E C18E 114.6(7) . . ?
C28E C19E C18E 111.3(7) . . ?
C28E C19E C20E 112.3(7) . . ?
C21E C20E C19E 121.9(8) . . ?
C25E C20E C19E 120.5(7) . . ?
C25E C20E C21E 117.4(8) . . ?
C20E C21E C22E 121.9(9) . . ?
C23E C22E C21E 120.0(9) . . ?
O2E C23E C22E 123.4(8) . . ?
C24E C23E O2E 117.9(8) . . ?
C24E C23E C22E 118.7(8) . . ?
C23E C24E C25E 121.7(8) . . ?
C20E C25E C24E 120.2(8) . . ?
C20E C25E C26E 121.9(8) . . ?
C24E C25E C26E 118.0(8) . . ?
C25E C26E C27E 112.7(8) . . ?
C28E C27E C26E 111.2(8) . . ?
C15E C28E C19E 109.6(7) . . ?
C27E C28E C15E 113.0(7) . . ?
C27E C28E C19E 108.0(8) . . ?
C1C Fe1C C2C 38.0(9) . . ?
C1C Fe1C C3C 67.8(7) . . ?
C1C Fe1C C6C 163.3(8) . . ?
C1C Fe1C C8C 110.7(6) . . ?
C2C Fe1C C6C 128.1(8) . . ?
C2C Fe1C C8C 123.9(5) . . ?
C3C Fe1C C2C 40.6(5) . . ?
C3C Fe1C C6C 107.0(7) . . ?
C3C Fe1C C8C 156.5(8) . . ?
C4C Fe1C C1C 69.7(5) . . ?
C4C Fe1C C2C 66.2(6) . . ?
C4C Fe1C C3C 38.3(8) . . ?
C4C Fe1C C5C 42.5(7) . . ?
C4C Fe1C C6C 116.8(6) . . ?
C4C Fe1C C7C 152.5(8) . . ?
C4C Fe1C C8C 165.0(8) . . ?
C4C Fe1C C9C 125.1(7) . . ?
C4C Fe1C C10C 104.8(5) . . ?
C5C Fe1C C1C 40.9(7) . . ?
C5C Fe1C C2C 65.4(9) . . ?
C5C Fe1C C3C 67.4(9) . . ?
C5C Fe1C C6C 153.5(5) . . ?
C5C Fe1C C7C 164.1(7) . . ?
C5C Fe1C C8C 128.0(8) . . ?
C5C Fe1C C9C 107.1(8) . . ?
C5C Fe1C C10C 119.1(6) . . ?
C7C Fe1C C1C 126.9(6) . . ?
C7C Fe1C C2C 111.6(7) . . ?
C7C Fe1C C3C 121.6(9) . . ?
C7C Fe1C C6C 41.0(6) . . ?
C7C Fe1C C8C 39.2(7) . . ?
C7C Fe1C C9C 68.8(6) . . ?
C8C Fe1C C6C 67.3(6) . . ?
C9C Fe1C C1C 121.1(7) . . ?
C9C Fe1C C2C 155.8(6) . . ?
C9C Fe1C C3C 160.7(5) . . ?
C9C Fe1C C6C 69.2(5) . . ?
C9C Fe1C C8C 41.0(5) . . ?
C10C Fe1C C1C 155.7(8) . . ?
C10C Fe1C C2C 162.4(6) . . ?
C10C Fe1C C3C 123.2(5) . . ?
C10C Fe1C C6C 40.5(5) . . ?
C10C Fe1C C7C 68.7(5) . . ?
C10C Fe1C C8C 68.3(4) . . ?
C10C Fe1C C9C 41.7(4) . . ?
C2C C1C Fe1C 71.4(11) . . ?
C2C C1C C5C 105.9(16) . . ?
C5C C1C Fe1C 68.2(9) . . ?
C1C C2C Fe1C 70.6(10) . . ?
C1C C2C C3C 111.7(19) . . ?
C3C C2C Fe1C 69.4(8) . . ?
C2C C3C Fe1C 70.1(8) . . ?
C4C C3C Fe1C 69.1(9) . . ?
C4C C3C C2C 107(2) . . ?
C3C C4C Fe1C 72.6(9) . . ?
C3C C4C C5C 107.8(14) . . ?
C5C C4C Fe1C 69.0(8) . . ?
C1C C5C Fe1C 70.9(11) . . ?
C1C C5C C4C 107(2) . . ?
C4C C5C Fe1C 68.5(10) . . ?
C7C C6C Fe1C 68.1(9) . . ?
C10C C6C Fe1C 68.2(8) . . ?
C10C C6C C7C 106.6(13) . . ?
C6C C7C Fe1C 70.9(8) . . ?
C8C C7C Fe1C 71.9(10) . . ?
C8C C7C C6C 109.3(12) . . ?
C7C C8C Fe1C 68.9(7) . . ?
C7C C8C C9C 109.3(12) . . ?
C9C C8C Fe1C 68.2(6) . . ?
C8C C9C Fe1C 70.8(7) . . ?
C8C C9C C10C 105.8(13) . . ?
C10C C9C Fe1C 68.9(6) . . ?
C6C C10C Fe1C 71.3(7) . . ?
C6C C10C C9C 108.7(10) . . ?
C6C C10C C11C 126.6(11) . . ?
C9C C10C Fe1C 69.3(6) . . ?
C9C C10C C11C 124.2(11) . . ?
C11C C10C Fe1C 118.8(8) . . ?
C12C C11C C10C 113.9(9) . . ?
C11C C12C C13C 114.2(8) . . ?
C11C C12C C16C 114.2(9) . . ?
C13C C12C C16C 104.7(7) . . ?
O1C C13C C12C 114.8(7) . . ?
O1C C13C C14C 114.1(7) . . ?
C14C C13C C12C 106.9(7) . . ?
C13C C14C C15C 100.8(6) . . ?
C13C C14C C17C 115.5(7) . . ?
C13C C14C C29C 109.6(7) . . ?
C15C C14C C29C 112.9(7) . . ?
C17C C14C C15C 108.7(7) . . ?
C17C C14C C29C 109.2(7) . . ?
C16C C15C C14C 103.0(6) . . ?
C28C C15C C14C 112.9(7) . . ?
C28C C15C C16C 120.5(7) . . ?
C15C C16C C12C 102.7(7) . . ?
C14C C17C C18C 111.3(7) . . ?
C19C C18C C17C 112.1(7) . . ?
C18C C19C C28C 113.5(6) . . ?
C20C C19C C18C 114.0(7) . . ?
C20C C19C C28C 112.5(6) . . ?
C21C C20C C19C 120.8(7) . . ?
C25C C20C C19C 120.8(7) . . ?
C25C C20C C21C 118.3(7) . . ?
C22C C21C C20C 121.2(8) . . ?
C21C C22C C23C 120.5(8) . . ?
O2C C23C C22C 118.1(8) . . ?
O2C C23C C24C 123.5(8) . . ?
C24C C23C C22C 118.4(7) . . ?
C25C C24C C23C 121.9(7) . . ?
C20C C25C C26C 122.3(7) . . ?
C24C C25C C20C 119.7(7) . . ?
C24C C25C C26C 118.0(7) . . ?
C25C C26C C27C 111.9(7) . . ?
C28C C27C C26C 109.2(7) . . ?
C15C C28C C19C 109.0(6) . . ?
C15C C28C C27C 113.8(7) . . ?
C27C C28C C19C 109.3(7) . . ?
C2F Fe1F C1F 39.1(5) . . ?
C3F Fe1F C1F 67.2(6) . . ?
C3F Fe1F C2F 41.5(5) . . ?
C3F Fe1F C4F 40.7(5) . . ?
C3F Fe1F C5F 65.8(6) . . ?
C3F Fe1F C7F 137.8(6) . . ?
C3F Fe1F C8F 109.0(7) . . ?
C3F Fe1F C9F 108.5(7) . . ?
C4F Fe1F C1F 67.4(5) . . ?
C4F Fe1F C2F 68.9(5) . . ?
C5F Fe1F C1F 39.5(4) . . ?
C5F Fe1F C2F 66.0(5) . . ?
C5F Fe1F C4F 38.8(5) . . ?
C5F Fe1F C7F 143.8(6) . . ?
C5F Fe1F C8F 174.8(7) . . ?
C5F Fe1F C9F 140.3(5) . . ?
C6F Fe1F C1F 116.1(6) . . ?
C6F Fe1F C2F 139.6(6) . . ?
C6F Fe1F C3F 176.0(7) . . ?
C6F Fe1F C4F 142.0(6) . . ?
C6F Fe1F C5F 118.2(7) . . ?
C6F Fe1F C7F 39.3(6) . . ?
C6F Fe1F C8F 67.0(8) . . ?
C6F Fe1F C9F 68.2(7) . . ?
C7F Fe1F C1F 114.6(5) . . ?
C7F Fe1F C2F 111.4(6) . . ?
C7F Fe1F C4F 177.3(6) . . ?
C7F Fe1F C8F 40.5(7) . . ?
C7F Fe1F C9F 67.9(6) . . ?
C8F Fe1F C1F 140.0(5) . . ?
C8F Fe1F C2F 110.6(6) . . ?
C8F Fe1F C4F 136.9(7) . . ?
C9F Fe1F C1F 175.7(6) . . ?
C9F Fe1F C2F 137.0(6) . . ?
C9F Fe1F C4F 110.0(6) . . ?
C9F Fe1F C8F 39.6(5) . . ?
C10F Fe1F C1F 140.2(6) . . ?
C10F Fe1F C2F 179.1(6) . . ?
C10F Fe1F C3F 138.3(6) . . ?
C10F Fe1F C4F 110.4(5) . . ?
C10F Fe1F C5F 113.1(5) . . ?
C10F Fe1F C6F 40.8(5) . . ?
C10F Fe1F C7F 69.4(6) . . ?
C10F Fe1F C8F 70.3(6) . . ?
C10F Fe1F C9F 43.6(5) . . ?
C2F C1F Fe1F 69.9(7) . . ?
C2F C1F C5F 106.9(12) . . ?
C5F C1F Fe1F 68.4(6) . . ?
C1F C2F Fe1F 71.0(7) . . ?
C1F C2F C3F 106.4(12) . . ?
C3F C2F Fe1F 67.7(7) . . ?
C2F C3F Fe1F 70.8(7) . . ?
C4F C3F Fe1F 70.7(7) . . ?
C4F C3F C2F 108.6(13) . . ?
C3F C4F Fe1F 68.6(7) . . ?
C5F C4F Fe1F 69.7(6) . . ?
C5F C4F C3F 104.9(11) . . ?
C1F C5F Fe1F 72.2(7) . . ?
C4F C5F Fe1F 71.5(7) . . ?
C4F C5F C1F 113.2(12) . . ?
C7F C6F Fe1F 71.5(8) . . ?
C7F C6F C10F 113.0(16) . . ?
C10F C6F Fe1F 69.6(7) . . ?
C6F C7F Fe1F 69.1(8) . . ?
C6F C7F C8F 107.4(14) . . ?
C8F C7F Fe1F 70.1(8) . . ?
C7F C8F Fe1F 69.4(8) . . ?
C9F C8F Fe1F 69.9(8) . . ?
C9F C8F C7F 108.9(15) . . ?
C8F C9F Fe1F 70.4(7) . . ?
C8F C9F C10F 107.7(14) . . ?
C10F C9F Fe1F 67.0(6) . . ?
C6F C10F Fe1F 69.7(7) . . ?
C6F C10F C9F 102.9(13) . . ?
C6F C10F C11F 135.4(14) . . ?
C9F C10F Fe1F 69.4(6) . . ?
C9F C10F C11F 121.5(11) . . ?
C11F C10F Fe1F 127.0(8) . . ?
C12F C11F C10F 114.8(10) . . ?
C11F C12F C13F 116.6(8) . . ?
C11F C12F C16F 114.5(9) . . ?
C13F C12F C16F 106.8(8) . . ?
O1F C13F C12F 115.5(8) . . ?
O1F C13F C14F 114.5(8) . . ?
C14F C13F C12F 106.1(8) . . ?
C13F C14F C15F 100.3(7) . . ?
C13F C14F C17F 114.8(9) . . ?
C13F C14F C29F 108.7(8) . . ?
C17F C14F C15F 108.3(8) . . ?
C17F C14F C29F 112.0(10) . . ?
C29F C14F C15F 112.2(8) . . ?
C16F C15F C14F 104.2(7) . . ?
C16F C15F C28F 121.0(8) . . ?
C28F C15F C14F 113.1(7) . . ?
C15F C16F C12F 100.9(8) . . ?
C18F C17F C14F 110.9(9) . . ?
C17F C18F C19F 112.3(10) . . ?
C20F C19F C18F 114.8(8) . . ?
C20F C19F C28F 111.6(7) . . ?
C28F C19F C18F 112.2(8) . . ?
C21F C20F C19F 121.3(8) . . ?
C25F C20F C19F 121.1(8) . . ?
C25F C20F C21F 117.4(8) . . ?
C22F C21F C20F 123.0(9) . . ?
C21F C22F C23F 120.2(9) . . ?
O2F C23F C22F 117.9(8) . . ?
O2F C23F C24F 123.3(8) . . ?
C22F C23F C24F 118.8(8) . . ?
C23F C24F C25F 121.0(8) . . ?
C20F C25F C24F 119.4(8) . . ?
C20F C25F C26F 122.2(7) . . ?
C24F C25F C26F 118.4(7) . . ?
C27F C26F C25F 113.7(7) . . ?
C26F C27F C28F 110.6(7) . . ?
C15F C28F C19F 108.0(7) . . ?
C27F C28F C15F 113.7(7) . . ?
C27F C28F C19F 109.4(7) . . ?
C1B Fe1B C5B 42.0(5) . . ?
C1B Fe1B C9B 111.8(4) . . ?
C1B Fe1B C10B 121.3(4) . . ?
C2B Fe1B C1B 40.2(4) . . ?
C2B Fe1B C5B 67.8(4) . . ?
C2B Fe1B C6B 116.4(4) . . ?
C2B Fe1B C8B 168.7(4) . . ?
C2B Fe1B C9B 128.7(4) . . ?
C2B Fe1B C10B 108.4(4) . . ?
C3B Fe1B C1B 67.6(5) . . ?
C3B Fe1B C2B 39.6(4) . . ?
C3B Fe1B C5B 66.8(5) . . ?
C3B Fe1B C6B 104.1(4) . . ?
C3B Fe1B C8B 151.3(4) . . ?
C3B Fe1B C9B 162.6(4) . . ?
C3B Fe1B C10B 124.7(4) . . ?
C4B Fe1B C1B 68.5(5) . . ?
C4B Fe1B C2B 67.2(4) . . ?
C4B Fe1B C3B 40.0(5) . . ?
C4B Fe1B C5B 39.3(5) . . ?
C4B Fe1B C6B 123.3(5) . . ?
C4B Fe1B C8B 119.6(5) . . ?
C4B Fe1B C9B 157.3(4) . . ?
C4B Fe1B C10B 160.6(5) . . ?
C5B Fe1B C9B 125.4(4) . . ?
C5B Fe1B C10B 158.6(5) . . ?
C6B Fe1B C1B 151.9(4) . . ?
C6B Fe1B C5B 161.1(5) . . ?
C6B Fe1B C8B 68.6(4) . . ?
C6B Fe1B C9B 67.8(4) . . ?
C6B Fe1B C10B 40.1(3) . . ?
C7B Fe1B C1B 167.7(4) . . ?
C7B Fe1B C2B 149.5(4) . . ?
C7B Fe1B C3B 116.2(4) . . ?
C7B Fe1B C4B 106.4(5) . . ?
C7B Fe1B C5B 127.1(5) . . ?
C7B Fe1B C6B 40.3(4) . . ?
C7B Fe1B C8B 40.5(4) . . ?
C7B Fe1B C9B 68.3(4) . . ?
C7B Fe1B C10B 67.2(4) . . ?
C8B Fe1B C1B 131.3(4) . . ?
C8B Fe1B C5B 111.0(4) . . ?
C8B Fe1B C9B 42.0(4) . . ?
C8B Fe1B C10B 68.3(4) . . ?
C10B Fe1B C9B 39.5(4) . . ?
C2B C1B Fe1B 69.6(6) . . ?
C2B C1B C5B 105.1(10) . . ?
C5B C1B Fe1B 69.0(6) . . ?
C1B C2B Fe1B 70.2(5) . . ?
C3B C2B Fe1B 70.2(5) . . ?
C3B C2B C1B 109.4(9) . . ?
C2B C3B Fe1B 70.3(5) . . ?
C2B C3B C4B 108.8(11) . . ?
C4B C3B Fe1B 69.8(6) . . ?
C3B C4B Fe1B 70.3(6) . . ?
C5B C4B Fe1B 71.0(6) . . ?
C5B C4B C3B 108.9(11) . . ?
C1B C5B Fe1B 69.0(6) . . ?
C4B C5B Fe1B 69.7(6) . . ?
C4B C5B C1B 107.8(10) . . ?
C7B C6B Fe1B 69.2(6) . . ?
C7B C6B C10B 107.3(9) . . ?
C10B C6B Fe1B 70.7(5) . . ?
C6B C7B Fe1B 70.5(5) . . ?
C6B C7B C8B 110.2(9) . . ?
C8B C7B Fe1B 70.6(5) . . ?
C7B C8B Fe1B 69.0(5) . . ?
C7B C8B C9B 105.6(8) . . ?
C9B C8B Fe1B 69.6(5) . . ?
C8B C9B Fe1B 68.4(5) . . ?
C10B C9B Fe1B 70.2(5) . . ?
C10B C9B C8B 107.1(9) . . ?
C6B C10B Fe1B 69.2(5) . . ?
C6B C10B C11B 123.1(8) . . ?
C9B C10B Fe1B 70.3(5) . . ?
C9B C10B C6B 109.8(8) . . ?
C9B C10B C11B 127.2(8) . . ?
C11B C10B Fe1B 126.7(6) . . ?
C16B C11B C10B 109.8(7) . . ?
O1B C12B C13B 114.9(6) . . ?
O1B C12B C16B 114.8(6) . . ?
C13B C12B C16B 106.8(6) . . ?
C12B C13B C14B 97.6(6) . . ?
C17B C13B C12B 114.5(7) . . ?
C17B C13B C14B 109.2(6) . . ?
C17B C13B C29B 109.8(7) . . ?
C29B C13B C12B 111.9(6) . . ?
C29B C13B C14B 113.4(6) . . ?
C15B C14B C13B 103.4(6) . . ?
C15B C14B C28B 120.8(7) . . ?
C28B C14B C13B 113.0(6) . . ?
C14B C15B C16B 101.8(7) . . ?
C11B C16B C12B 116.6(7) . . ?
C11B C16B C15B 115.0(8) . . ?
C12B C16B C15B 104.9(6) . . ?
C13B C17B C18B 111.3(6) . . ?
C19B C18B C17B 110.6(6) . . ?
C18B C19B C20B 115.0(6) . . ?
C18B C19B C28B 110.9(6) . . ?
C20B C19B C28B 112.8(6) . . ?
C21B C20B C19B 120.4(7) . . ?
C21B C20B C25B 118.3(7) . . ?
C25B C20B C19B 121.0(7) . . ?
C22B C21B C20B 122.3(8) . . ?
C23B C22B C21B 118.9(8) . . ?
O2B C23B C22B 122.6(8) . . ?
O2B C23B C24B 117.4(7) . . ?
C22B C23B C24B 120.0(7) . . ?
C25B C24B C23B 121.0(8) . . ?
C20B C25B C26B 121.4(7) . . ?
C24B C25B C20B 119.3(7) . . ?
C24B C25B C26B 119.4(7) . . ?
C25B C26B C27B 112.5(7) . . ?
C28B C27B C26B 109.8(6) . . ?
C14B C28B C19B 106.0(6) . . ?
C27B C28B C14B 113.6(6) . . ?
C27B C28B C19B 110.9(6) . . ?
C1A Fe1A C8A 126.8(4) . . ?
C1A Fe1A C9A 107.8(5) . . ?
C1A Fe1A C10A 119.3(5) . . ?
C2A Fe1A C1A 41.7(4) . . ?
C2A Fe1A C5A 68.8(5) . . ?
C2A Fe1A C6A 118.7(5) . . ?
C2A Fe1A C8A 164.7(5) . . ?
C2A Fe1A C9A 127.4(5) . . ?
C2A Fe1A C10A 108.1(5) . . ?
C3A Fe1A C1A 70.1(5) . . ?
C3A Fe1A C2A 41.1(5) . . ?
C3A Fe1A C5A 69.0(5) . . ?
C3A Fe1A C6A 107.3(5) . . ?
C3A Fe1A C7A 118.9(4) . . ?
C3A Fe1A C8A 153.6(4) . . ?
C3A Fe1A C9A 164.6(4) . . ?
C3A Fe1A C10A 126.7(4) . . ?
C4A Fe1A C1A 70.4(5) . . ?
C4A Fe1A C2A 69.3(5) . . ?
C4A Fe1A C3A 40.8(4) . . ?
C4A Fe1A C5A 41.8(5) . . ?
C4A Fe1A C6A 126.0(5) . . ?
C4A Fe1A C7A 107.9(4) . . ?
C4A Fe1A C8A 119.9(4) . . ?
C4A Fe1A C9A 154.0(4) . . ?
C4A Fe1A C10A 163.5(5) . . ?
C5A Fe1A C1A 40.8(5) . . ?
C5A Fe1A C6A 165.0(5) . . ?
C5A Fe1A C8A 109.1(5) . . ?
C5A Fe1A C9A 119.9(5) . . ?
C5A Fe1A C10A 153.9(5) . . ?
C6A Fe1A C1A 153.1(5) . . ?
C6A Fe1A C8A 67.3(4) . . ?
C6A Fe1A C9A 67.3(4) . . ?
C6A Fe1A C10A 39.7(4) . . ?
C7A Fe1A C1A 165.0(4) . . ?
C7A Fe1A C2A 152.7(4) . . ?
C7A Fe1A C5A 128.3(4) . . ?
C7A Fe1A C6A 39.6(5) . . ?
C7A Fe1A C8A 40.3(4) . . ?
C7A Fe1A C9A 66.9(4) . . ?
C7A Fe1A C10A 66.4(4) . . ?
C8A Fe1A C9A 39.5(4) . . ?
C8A Fe1A C10A 66.7(4) . . ?
C9A Fe1A C10A 40.1(4) . . ?
C2A C1A Fe1A 69.0(6) . . ?
C5A C1A Fe1A 69.5(6) . . ?
C5A C1A C2A 106.3(11) . . ?
C1A C2A Fe1A 69.3(6) . . ?
C3A C2A Fe1A 69.3(6) . . ?
C3A C2A C1A 108.5(10) . . ?
C2A C3A Fe1A 69.6(7) . . ?
C4A C3A Fe1A 68.9(7) . . ?
C4A C3A C2A 108.4(11) . . ?
C3A C4A Fe1A 70.3(7) . . ?
C3A C4A C5A 107.6(11) . . ?
C5A C4A Fe1A 70.0(7) . . ?
C1A C5A Fe1A 69.7(7) . . ?
C1A C5A C4A 109.1(10) . . ?
C4A C5A Fe1A 68.2(6) . . ?
C7A C6A Fe1A 70.1(6) . . ?
C7A C6A C10A 108.5(9) . . ?
C10A C6A Fe1A 72.2(7) . . ?
C6A C7A Fe1A 70.3(7) . . ?
C6A C7A C8A 108.8(9) . . ?
C8A C7A Fe1A 70.7(6) . . ?
C7A C8A Fe1A 69.0(6) . . ?
C9A C8A Fe1A 71.5(7) . . ?
C9A C8A C7A 108.0(9) . . ?
C8A C9A Fe1A 69.0(6) . . ?
C8A C9A C10A 107.1(9) . . ?
C10A C9A Fe1A 70.0(6) . . ?
C6A C10A Fe1A 68.0(6) . . ?
C6A C10A C9A 107.5(9) . . ?
C6A C10A C11A 123.2(9) . . ?
C9A C10A Fe1A 69.9(6) . . ?
C9A C10A C11A 128.9(9) . . ?
C11A C10A Fe1A 132.6(9) . . ?
C12A C11A C10A 119.5(9) . . ?
C11A C12A C13A 116.9(8) . . ?
C11A C12A C16A 119.3(8) . . ?
C16A C12A C13A 103.8(7) . . ?
O1A C13A C12A 115.3(6) . . ?
O1A C13A C14A 116.1(7) . . ?
C14A C13A C12A 107.0(6) . . ?
C13A C14A C15A 98.9(6) . . ?
C17A C14A C13A 114.1(6) . . ?
C17A C14A C15A 109.5(6) . . ?
C29A C14A C13A 108.8(7) . . ?
C29A C14A C15A 113.0(6) . . ?
C29A C14A C17A 112.1(7) . . ?
C16A C15A C14A 103.4(6) . . ?
C16A C15A C28A 122.0(6) . . ?
C28A C15A C14A 112.2(7) . . ?
C15A C16A C12A 103.7(6) . . ?
C14A C17A C18A 111.6(6) . . ?
C19A C18A C17A 111.0(7) . . ?
C18A C19A C20A 113.9(6) . . ?
C18A C19A C28A 112.3(6) . . ?
C28A C19A C20A 112.3(6) . . ?
C21A C20A C19A 119.6(6) . . ?
C21A C20A C25A 118.8(6) . . ?
C25A C20A C19A 121.3(6) . . ?
C20A C21A C22A 121.9(7) . . ?
C23A C22A C21A 118.6(7) . . ?
O2A C23A C22A 118.5(7) . . ?
O2A C23A C24A 121.3(7) . . ?
C22A C23A C24A 120.0(7) . . ?
C25A C24A C23A 121.1(7) . . ?
C20A C25A C26A 121.7(6) . . ?
C24A C25A C20A 119.6(7) . . ?
C24A C25A C26A 118.6(7) . . ?
C25A C26A C27A 112.9(6) . . ?
C28A C27A C26A 109.2(6) . . ?
C15A C28A C19A 107.0(6) . . ?
C27A C28A C15A 113.2(7) . . ?
C27A C28A C19A 110.7(6) . . ?
C1D Fe1D C2D 40.1(4) . . ?
C1D Fe1D C3D 66.8(4) . . ?
C1D Fe1D C6D 161.3(4) . . ?
C1D Fe1D C7D 156.3(4) . . ?
C1D Fe1D C10D 125.4(4) . . ?
C2D Fe1D C3D 39.6(4) . . ?
C2D Fe1D C6D 156.5(4) . . ?
C2D Fe1D C7D 119.9(4) . . ?
C2D Fe1D C10D 161.4(4) . . ?
C3D Fe1D C10D 157.6(4) . . ?
C4D Fe1D C1D 68.6(5) . . ?
C4D Fe1D C2D 68.5(4) . . ?
C4D Fe1D C3D 40.7(4) . . ?
C4D Fe1D C5D 41.0(4) . . ?
C4D Fe1D C6D 106.2(5) . . ?
C4D Fe1D C7D 121.7(5) . . ?
C4D Fe1D C8D 158.7(5) . . ?
C4D Fe1D C9D 159.0(4) . . ?
C4D Fe1D C10D 121.6(4) . . ?
C5D Fe1D C1D 41.0(4) . . ?
C5D Fe1D C2D 68.5(4) . . ?
C5D Fe1D C3D 67.9(4) . . ?
C5D Fe1D C6D 123.5(4) . . ?
C5D Fe1D C7D 159.6(5) . . ?
C5D Fe1D C8D 158.4(5) . . ?
C5D Fe1D C9D 124.0(4) . . ?
C5D Fe1D C10D 107.9(4) . . ?
C6D Fe1D C3D 121.7(4) . . ?
C6D Fe1D C7D 41.9(4) . . ?
C6D Fe1D C10D 40.8(4) . . ?
C7D Fe1D C3D 105.9(5) . . ?
C7D Fe1D C10D 70.0(4) . . ?
C8D Fe1D C1D 122.0(4) . . ?
C8D Fe1D C2D 106.8(4) . . ?
C8D Fe1D C3D 122.7(4) . . ?
C8D Fe1D C6D 69.4(4) . . ?
C8D Fe1D C7D 41.3(4) . . ?
C8D Fe1D C9D 40.3(4) . . ?
C8D Fe1D C10D 69.5(4) . . ?
C9D Fe1D C1D 110.1(4) . . ?
C9D Fe1D C2D 124.9(4) . . ?
C9D Fe1D C3D 159.6(4) . . ?
C9D Fe1D C6D 67.9(4) . . ?
C9D Fe1D C7D 68.4(4) . . ?
C9D Fe1D C10D 40.8(3) . . ?
C2D C1D Fe1D 70.3(6) . . ?
C2D C1D C5D 108.5(10) . . ?
C5D C1D Fe1D 68.7(6) . . ?
C1D C2D Fe1D 69.6(6) . . ?
C3D C2D Fe1D 70.5(6) . . ?
C3D C2D C1D 107.8(9) . . ?
C2D C3D Fe1D 69.8(6) . . ?
C2D C3D C4D 109.1(10) . . ?
C4D C3D Fe1D 67.9(6) . . ?
C3D C4D Fe1D 71.4(6) . . ?
C5D C4D Fe1D 69.7(6) . . ?
C5D C4D C3D 107.2(9) . . ?
C1D C5D Fe1D 70.3(6) . . ?
C4D C5D Fe1D 69.2(6) . . ?
C4D C5D C1D 107.4(9) . . ?
C7D C6D Fe1D 69.1(6) . . ?
C10D C6D Fe1D 70.2(5) . . ?
C10D C6D C7D 109.0(8) . . ?
C6D C7D Fe1D 69.0(6) . . ?
C8D C7D Fe1D 68.3(6) . . ?
C8D C7D C6D 106.1(9) . . ?
C7D C8D Fe1D 70.4(6) . . ?
C9D C8D Fe1D 70.1(6) . . ?
C9D C8D C7D 108.3(9) . . ?
C8D C9D Fe1D 69.6(6) . . ?
C8D C9D C10D 111.2(9) . . ?
C10D C9D Fe1D 71.0(5) . . ?
C6D C10D Fe1D 69.0(5) . . ?
C6D C10D C11D 126.8(8) . . ?
C9D C10D Fe1D 68.2(5) . . ?
C9D C10D C6D 105.4(8) . . ?
C9D C10D C11D 127.4(8) . . ?
C11D C10D Fe1D 132.4(7) . . ?
C10D C11D C12D 110.3(7) . . ?
C11D C12D C28D 111.8(7) . . ?
C13D C12D C11D 117.1(7) . . ?
C13D C12D C28D 104.7(6) . . ?
O1D C13D C12D 116.1(6) . . ?
O1D C13D C14D 116.3(7) . . ?
C14D C13D C12D 105.8(6) . . ?
C13D C14D C27D 99.0(6) . . ?
C15D C14D C13D 115.6(6) . . ?
C15D C14D C27D 108.4(6) . . ?
C15D C14D C29D 109.9(7) . . ?
C29D C14D C13D 109.1(6) . . ?
C29D C14D C27D 114.6(6) . . ?
C14D C15D C16D 111.5(6) . . ?
C17D C16D C15D 112.8(7) . . ?
C16D C17D C26D 111.4(6) . . ?
C18D C17D C16D 115.2(6) . . ?
C18D C17D C26D 111.3(6) . . ?
C19D C18D C17D 121.9(7) . . ?
C19D C18D C23D 117.3(7) . . ?
C23D C18D C17D 120.5(7) . . ?
C20D C19D C18D 122.4(8) . . ?
C21D C20D C19D 120.2(8) . . ?
O2D C21D C22D 121.4(7) . . ?
C20D C21D O2D 119.4(7) . . ?
C20D C21D C22D 119.2(7) . . ?
C21D C22D C23D 120.5(7) . . ?
C18D C23D C22D 120.4(7) . . ?
C18D C23D C24D 122.6(7) . . ?
C22D C23D C24D 117.0(7) . . ?
C23D C24D C25D 113.3(6) . . ?
C26D C25D C24D 110.8(6) . . ?
C25D C26D C17D 109.1(6) . . ?
C25D C26D C27D 112.0(6) . . ?
C27D C26D C17D 108.5(6) . . ?
C26D C27D C14D 112.3(6) . . ?
C28D C27D C14D 104.2(6) . . ?
C28D C27D C26D 118.7(6) . . ?
C27D C28D C12D 103.5(6) . . ?
O4 C35 C34 113.3(10) . . ?
O3 C33 C32 113.4(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_emel16
_database_code_depnum_ccdc_archive 'CCDC 1842142'
_audit_update_record             
;
2018-05-08 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;
_audit_creation_date             2017-08-25
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            E1FeDb
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C29 H30 Fe O2, C Cl4'
_chemical_formula_sum            'C30 H30 Cl4 Fe O2'
_chemical_formula_weight         620.19
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.2596(6)
_cell_length_b                   21.1470(17)
_cell_length_c                   10.7733(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.201(5)
_cell_angle_gamma                90
_cell_volume                     1393.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5404
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14220
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.473
_diffrn_reflns_theta_min         1.926
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                4989
_reflns_number_total             5737
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Flack x determined using 2094 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5737
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.004
_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)+(0.0250P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0783
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.039) H1A(0.018) H2(0.022) H4(0.019) H6A(0.021) H6B(0.021)
 H7A(0.019) H7B(0.019) H8(0.016) H9(0.015) H11A(0.018) H11B(0.018) H12A(0.019)
 H12B(0.019) H14(0.017) H15A(0.02) H15B(0.02) H19A(0.03) H19B(0.03) H19C(0.03)
 H20(0.022) H22(0.023) H23(0.024) H24(0.026) H25(0.021) H26(0.035) H27(0.034)
 H28(0.028) H29(0.032) H30(0.035)
 Fixed X: H1(0.095799) H1A(0.550278) H2(0.396092) H4(-0.050792) H6A(0.041678)
 H6B(-0.069638) H7A(0.338957) H7B(0.133167) H8(0.191522) H9(0.585449)
 H11A(0.461686) H11B(0.677246) H12A(0.824834) H12B(0.758167) H14(0.57246)
 H15A(0.203266) H15B(0.331079) H19A(0.304855) H19B(0.270545) H19C(0.453197)
 H20(0.687026) H22(0.124277) H23(0.031953) H24(0.367243) H25(0.672727)
 H26(0.309314) H27(0.48622) H28(0.204136) H29(-0.144113) H30(-0.079636)
 Fixed Y: H1(0.057453) H1A(0.221434) H2(0.124873) H4(0.14838) H6A(0.225509)
 H6B(0.274526) H7A(0.289599) H7B(0.336399) H8(0.362475) H9(0.290643)
 H11A(0.353863) H11B(0.311863) H12A(0.385595) H12B(0.42278) H14(0.385048)
 H15A(0.468884) H15B(0.438734) H19A(0.441234) H19B(0.496014) H19C(0.503518)
 H20(0.579275) H22(0.527867) H23(0.591391) H24(0.658823) H25(0.638694)
 H26(0.665875) H27(0.749471) H28(0.778655) H29(0.712229) H30(0.643058)
 Fixed Z: H1(-0.102293) H1A(-0.033778) H2(-0.102603) H4(0.114031)
 H6A(0.291473) H6B(0.184107) H7A(0.35878) H7B(0.339569) H8(0.13113)
 H9(0.211666) H11A(-0.026096) H11B(0.017031) H12A(0.176929) H12B(0.04466)
 H14(0.323588) H15A(0.285895) H15B(0.418697) H19A(0.000005) H19B(0.096411)
 H19C(0.013533) H20(0.422316) H22(0.476985) H23(0.663195) H24(0.764865)
 H25(0.640746) H26(0.256841) H27(0.421261) H28(0.558484) H29(0.475971)
 H30(0.289627)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.25296(10) 0.65289(3) 0.50235(6) 0.01642(14) Uani 1 1 d . . . . .
O1 O 0.0537(5) 0.07125(14) -0.0384(3) 0.0257(7) Uani 1 1 d . . . . .
H1 H 0.095799 0.057453 -0.102293 0.039 Uiso 1 1 calc R . . . .
O2 O 0.8178(5) 0.52476(13) 0.2425(3) 0.0181(7) Uani 1 1 d . . . . .
C1 C 0.4288(7) 0.20661(18) -0.0021(4) 0.0147(9) Uani 1 1 d . . . . .
H1A H 0.550278 0.221434 -0.033778 0.018 Uiso 1 1 calc R . . . .
C2 C 0.3363(6) 0.1494(2) -0.0444(4) 0.0181(8) Uani 1 1 d . . . . .
H2 H 0.396092 0.124873 -0.102603 0.022 Uiso 1 1 calc R . . . .
C3 C 0.1550(7) 0.12762(19) -0.0016(4) 0.0176(9) Uani 1 1 d . . . . .
C4 C 0.0733(7) 0.16309(18) 0.0848(4) 0.0158(9) Uani 1 1 d . . . . .
H4 H -0.050792 0.148380 0.114031 0.019 Uiso 1 1 calc R . . . .
C5 C 0.1700(7) 0.22038(18) 0.1301(4) 0.0141(9) Uani 1 1 d . . . . .
C6 C 0.0716(7) 0.25589(19) 0.2273(4) 0.0174(9) Uani 1 1 d . . . . .
H6A H 0.041678 0.225509 0.291473 0.021 Uiso 1 1 calc R . . . .
H6B H -0.069638 0.274526 0.184107 0.021 Uiso 1 1 calc R . . . .
C7 C 0.2186(7) 0.30834(19) 0.2948(4) 0.0161(9) Uani 1 1 d . . . . .
H7A H 0.338957 0.289599 0.358780 0.019 Uiso 1 1 calc R . . . .
H7B H 0.133167 0.336399 0.339569 0.019 Uiso 1 1 calc R . . . .
C8 C 0.3137(6) 0.34693(18) 0.1997(4) 0.0134(9) Uani 1 1 d . . . . .
H8 H 0.191522 0.362475 0.131130 0.016 Uiso 1 1 calc R . . . .
C9 C 0.4649(7) 0.30416(18) 0.1401(4) 0.0122(8) Uani 1 1 d . . . . .
H9 H 0.585449 0.290643 0.211666 0.015 Uiso 1 1 calc R . . . .
C10 C 0.3489(6) 0.24389(18) 0.0865(4) 0.0123(8) Uani 1 1 d . . . . .
C11 C 0.5745(7) 0.34039(18) 0.0481(4) 0.0154(9) Uani 1 1 d . . . . .
H11A H 0.461686 0.353863 -0.026096 0.018 Uiso 1 1 calc R . . . .
H11B H 0.677246 0.311863 0.017031 0.018 Uiso 1 1 calc R . . . .
C12 C 0.6999(7) 0.39900(18) 0.1094(4) 0.0154(9) Uani 1 1 d . . . . .
H12A H 0.824834 0.385595 0.176929 0.019 Uiso 1 1 calc R . . . .
H12B H 0.758167 0.422780 0.044660 0.019 Uiso 1 1 calc R . . . .
C14 C 0.4464(7) 0.40329(18) 0.2611(4) 0.0142(9) Uani 1 1 d . . . . .
H14 H 0.572460 0.385048 0.323588 0.017 Uiso 1 1 calc R . . . .
C15 C 0.3471(7) 0.45428(18) 0.3345(4) 0.0168(9) Uani 1 1 d . . . . .
H15A H 0.203266 0.468884 0.285895 0.020 Uiso 1 1 calc R . . . .
H15B H 0.331079 0.438734 0.418697 0.020 Uiso 1 1 calc R . . . .
C16 C 0.5183(7) 0.50602(19) 0.3465(4) 0.0159(9) Uani 1 1 d . . . . .
C17 C 0.6522(7) 0.49487(18) 0.2517(4) 0.0155(9) Uani 1 1 d . . . . .
C18 C 0.5481(7) 0.44137(18) 0.1660(4) 0.0137(9) Uani 1 1 d . . . . .
C19 C 0.3786(7) 0.4735(2) 0.0592(4) 0.0197(9) Uani 1 1 d . . . . .
H19A H 0.304855 0.441234 0.000005 0.030 Uiso 1 1 calc R . . . .
H19B H 0.270545 0.496014 0.096411 0.030 Uiso 1 1 calc R . . . .
H19C H 0.453197 0.503518 0.013533 0.030 Uiso 1 1 calc R . . . .
C20 C 0.5628(7) 0.55452(19) 0.4281(4) 0.0185(9) Uani 1 1 d . . . . .
H20 H 0.687026 0.579275 0.422316 0.022 Uiso 1 1 calc R . . . .
C21 C 0.4445(7) 0.57387(19) 0.5241(4) 0.0160(9) Uani 1 1 d . . . . .
C22 C 0.2239(7) 0.5579(2) 0.5331(4) 0.0195(10) Uani 1 1 d . . . . .
H22 H 0.124277 0.527867 0.476985 0.023 Uiso 1 1 calc R . . . .
C23 C 0.1746(7) 0.5924(2) 0.6355(4) 0.0203(10) Uani 1 1 d . . . . .
H23 H 0.031953 0.591391 0.663195 0.024 Uiso 1 1 calc R . . . .
C24 C 0.3580(8) 0.62945(19) 0.6912(4) 0.0213(10) Uani 1 1 d . . . . .
H24 H 0.367243 0.658823 0.764865 0.026 Uiso 1 1 calc R . . . .
C25 C 0.5246(7) 0.61871(19) 0.6229(4) 0.0172(9) Uani 1 1 d . . . . .
H25 H 0.672727 0.638694 0.640746 0.021 Uiso 1 1 calc R . . . .
C26 C 0.2390(9) 0.6860(2) 0.3221(5) 0.0293(12) Uani 1 1 d . . . . .
H26 H 0.309314 0.665875 0.256841 0.035 Uiso 1 1 calc R . . . .
C27 C 0.3359(8) 0.7315(2) 0.4119(5) 0.0280(11) Uani 1 1 d . . . . .
H27 H 0.486220 0.749471 0.421261 0.034 Uiso 1 1 calc R . . . .
C28 C 0.1823(8) 0.7474(2) 0.4873(4) 0.0235(11) Uani 1 1 d . . . . .
H28 H 0.204136 0.778655 0.558484 0.028 Uiso 1 1 calc R . . . .
C29 C -0.0076(8) 0.7112(2) 0.4418(5) 0.0267(11) Uani 1 1 d . . . . .
H29 H -0.144113 0.712229 0.475971 0.032 Uiso 1 1 calc R . . . .
C30 C 0.0273(8) 0.6734(2) 0.3400(4) 0.0288(12) Uani 1 1 d . . . . .
H30 H -0.079636 0.643058 0.289627 0.035 Uiso 1 1 calc R . . . .
Cl1 Cl 0.4546(2) 0.89109(7) 0.31176(14) 0.0443(4) Uani 1 1 d . . . . .
Cl2 Cl 0.0751(3) 0.91562(6) 0.41559(12) 0.0434(4) Uani 1 1 d . . . . .
Cl3 Cl 0.1273(2) 0.97793(6) 0.18581(12) 0.0362(3) Uani 1 1 d . . . . .
Cl4 Cl 0.0330(2) 0.84457(6) 0.18409(12) 0.0331(3) Uani 1 1 d . . . . .
C31 C 0.1727(9) 0.9075(2) 0.2741(4) 0.0315(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C21 2.041(4) . ?
Fe1 C22 2.049(4) . ?
Fe1 C23 2.057(5) . ?
Fe1 C24 2.062(4) . ?
Fe1 C25 2.041(4) . ?
Fe1 C26 2.048(5) . ?
Fe1 C27 2.049(5) . ?
Fe1 C28 2.045(5) . ?
Fe1 C29 2.039(5) . ?
Fe1 C30 2.048(4) . ?
O1 C3 1.369(5) . ?
O2 C17 1.236(5) . ?
C1 C2 1.376(6) . ?
C1 C10 1.409(6) . ?
C2 C3 1.390(6) . ?
C3 C4 1.375(6) . ?
C4 C5 1.396(5) . ?
C5 C6 1.521(6) . ?
C5 C10 1.394(6) . ?
C6 C7 1.524(6) . ?
C7 C8 1.526(6) . ?
C8 C9 1.544(5) . ?
C8 C14 1.522(5) . ?
C9 C10 1.519(5) . ?
C9 C11 1.525(5) . ?
C11 C12 1.539(5) . ?
C12 C18 1.524(6) . ?
C14 C15 1.543(5) . ?
C14 C18 1.542(6) . ?
C15 C16 1.518(6) . ?
C16 C17 1.471(6) . ?
C16 C20 1.341(6) . ?
C17 C18 1.517(5) . ?
C18 C19 1.548(5) . ?
C20 C21 1.453(6) . ?
C21 C22 1.444(6) . ?
C21 C25 1.434(6) . ?
C22 C23 1.409(6) . ?
C23 C24 1.415(6) . ?
C24 C25 1.416(7) . ?
C26 C27 1.408(7) . ?
C26 C30 1.404(7) . ?
C27 C28 1.423(7) . ?
C28 C29 1.411(7) . ?
C29 C30 1.411(6) . ?
Cl1 C31 1.760(5) . ?
Cl2 C31 1.766(5) . ?
Cl3 C31 1.757(5) . ?
Cl4 C31 1.766(5) . ?

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
C21 Fe1 C22 41.36(17) . . ?
C21 Fe1 C23 68.38(18) . . ?
C21 Fe1 C24 68.47(17) . . ?
C21 Fe1 C25 41.15(16) . . ?
C21 Fe1 C26 107.15(18) . . ?
C21 Fe1 C27 121.2(2) . . ?
C21 Fe1 C28 157.04(18) . . ?
C21 Fe1 C30 123.59(18) . . ?
C22 Fe1 C23 40.12(18) . . ?
C22 Fe1 C24 68.00(17) . . ?
C23 Fe1 C24 40.17(17) . . ?
C25 Fe1 C22 68.93(17) . . ?
C25 Fe1 C23 68.01(18) . . ?
C25 Fe1 C24 40.38(18) . . ?
C25 Fe1 C26 125.9(2) . . ?
C25 Fe1 C27 109.22(19) . . ?
C25 Fe1 C28 122.23(18) . . ?
C25 Fe1 C30 161.67(18) . . ?
C26 Fe1 C22 120.05(19) . . ?
C26 Fe1 C23 154.77(18) . . ?
C26 Fe1 C24 163.4(2) . . ?
C26 Fe1 C27 40.21(19) . . ?
C26 Fe1 C30 40.1(2) . . ?
C27 Fe1 C22 155.82(19) . . ?
C27 Fe1 C23 163.35(18) . . ?
C27 Fe1 C24 127.17(19) . . ?
C28 Fe1 C22 160.86(18) . . ?
C28 Fe1 C23 125.69(19) . . ?
C28 Fe1 C24 109.35(17) . . ?
C28 Fe1 C26 68.04(18) . . ?
C28 Fe1 C27 40.70(19) . . ?
C28 Fe1 C30 68.13(19) . . ?
C29 Fe1 C21 160.52(17) . . ?
C29 Fe1 C22 123.53(19) . . ?
C29 Fe1 C23 107.90(19) . . ?
C29 Fe1 C24 121.87(19) . . ?
C29 Fe1 C25 156.97(17) . . ?
C29 Fe1 C26 67.6(2) . . ?
C29 Fe1 C27 67.8(2) . . ?
C29 Fe1 C28 40.42(19) . . ?
C29 Fe1 C30 40.38(19) . . ?
C30 Fe1 C22 106.05(18) . . ?
C30 Fe1 C23 120.24(19) . . ?
C30 Fe1 C24 155.73(19) . . ?
C30 Fe1 C27 67.72(19) . . ?
C2 C1 C10 122.1(4) . . ?
C1 C2 C3 119.8(4) . . ?
O1 C3 C2 123.6(4) . . ?
O1 C3 C4 117.1(4) . . ?
C4 C3 C2 119.3(4) . . ?
C3 C4 C5 121.0(4) . . ?
C4 C5 C6 117.4(4) . . ?
C10 C5 C4 120.8(4) . . ?
C10 C5 C6 121.8(4) . . ?
C5 C6 C7 113.3(3) . . ?
C6 C7 C8 110.6(4) . . ?
C7 C8 C9 109.1(3) . . ?
C14 C8 C7 112.4(3) . . ?
C14 C8 C9 108.3(3) . . ?
C10 C9 C8 111.3(3) . . ?
C10 C9 C11 114.8(3) . . ?
C11 C9 C8 112.1(3) . . ?
C1 C10 C9 121.1(4) . . ?
C5 C10 C1 117.0(4) . . ?
C5 C10 C9 121.7(4) . . ?
C9 C11 C12 112.6(3) . . ?
C18 C12 C11 109.9(3) . . ?
C8 C14 C15 121.9(4) . . ?
C8 C14 C18 112.6(3) . . ?
C18 C14 C15 104.1(3) . . ?
C16 C15 C14 101.2(3) . . ?
C17 C16 C15 108.7(3) . . ?
C20 C16 C15 130.8(4) . . ?
C20 C16 C17 120.5(4) . . ?
O2 C17 C16 125.8(4) . . ?
O2 C17 C18 126.3(4) . . ?
C16 C17 C18 107.9(4) . . ?
C12 C18 C14 109.8(3) . . ?
C12 C18 C19 110.4(3) . . ?
C14 C18 C19 114.1(3) . . ?
C17 C18 C12 117.3(3) . . ?
C17 C18 C14 99.8(3) . . ?
C17 C18 C19 105.3(3) . . ?
C16 C20 C21 128.0(4) . . ?
C20 C21 Fe1 121.6(3) . . ?
C22 C21 Fe1 69.6(2) . . ?
C22 C21 C20 128.4(4) . . ?
C25 C21 Fe1 69.4(2) . . ?
C25 C21 C20 124.3(4) . . ?
C25 C21 C22 107.1(4) . . ?
C21 C22 Fe1 69.0(2) . . ?
C23 C22 Fe1 70.2(3) . . ?
C23 C22 C21 107.6(4) . . ?
C22 C23 Fe1 69.6(3) . . ?
C22 C23 C24 109.0(4) . . ?
C24 C23 Fe1 70.1(3) . . ?
C23 C24 Fe1 69.7(2) . . ?
C23 C24 C25 108.1(4) . . ?
C25 C24 Fe1 69.0(2) . . ?
C21 C25 Fe1 69.4(2) . . ?
C24 C25 Fe1 70.6(3) . . ?
C24 C25 C21 108.1(4) . . ?
C27 C26 Fe1 69.9(3) . . ?
C30 C26 Fe1 70.0(3) . . ?
C30 C26 C27 108.5(4) . . ?
C26 C27 Fe1 69.9(3) . . ?
C26 C27 C28 108.0(4) . . ?
C28 C27 Fe1 69.5(3) . . ?
C27 C28 Fe1 69.8(3) . . ?
C29 C28 Fe1 69.6(3) . . ?
C29 C28 C27 107.1(4) . . ?
C28 C29 Fe1 70.0(3) . . ?
C30 C29 Fe1 70.2(3) . . ?
C30 C29 C28 108.7(4) . . ?
C26 C30 Fe1 70.0(3) . . ?
C26 C30 C29 107.7(4) . . ?
C29 C30 Fe1 69.4(2) . . ?
Cl1 C31 Cl2 109.5(3) . . ?
Cl1 C31 Cl4 109.5(3) . . ?
Cl3 C31 Cl1 109.4(3) . . ?
Cl3 C31 Cl2 109.8(3) . . ?
Cl3 C31 Cl4 109.7(2) . . ?
Cl4 C31 Cl2 109.0(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pr1601
_database_code_depnum_ccdc_archive 'CCDC 1842144'
_audit_update_record             
;
2018-05-08 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;
_audit_creation_date             2016-09-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H30 Fe O2, C6 H6'
_chemical_formula_sum            'C35 H36 Fe O2'
_chemical_formula_weight         544.49
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.1976(6)
_cell_length_b                   19.6861(19)
_cell_length_c                   11.2319(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.743(2)
_cell_angle_gamma                90
_cell_volume                     1360.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.9973
_exptl_absorpt_correction_T_min  0.9087
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0578 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.9112.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.103
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26979
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.383
_diffrn_reflns_theta_min         1.826
_diffrn_ambient_temperature      120.51
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                6408
_reflns_number_total             6805
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 2915 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6805
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.031
_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)+(0.0438P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0697
_refine_special_details          ?
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C9(H9), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C11(H11A,H11B), C12(H12A,H12B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C4(H4), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.57652(5) 0.29650(2) 0.83147(2) 0.01904(8) Uani 1 1 d . . . . .
O1 O 0.5078(3) 0.59438(9) -0.18039(13) 0.0233(3) Uani 1 1 d . . . . .
H1 H 0.386(6) 0.5788(17) -0.197(3) 0.035 Uiso 1 1 d R . . . .
O2 O 1.1300(3) 0.52962(9) 0.75024(14) 0.0281(4) Uani 1 1 d . . . . .
C1 C 0.8785(3) 0.57567(11) 0.09243(19) 0.0188(4) Uani 1 1 d . . . . .
H1A H 1.021155 0.589976 0.122031 0.023 Uiso 1 1 calc R . . . .
C2 C 0.7951(4) 0.59338(12) -0.02339(19) 0.0208(4) Uani 1 1 d . . . . .
H2 H 0.880289 0.619055 -0.072180 0.025 Uiso 1 1 calc R . . . .
C3 C 0.5866(4) 0.57337(11) -0.06744(18) 0.0177(4) Uani 1 1 d . . . . .
C4 C 0.4669(3) 0.53367(10) 0.00391(19) 0.0161(4) Uani 1 1 d . . . . .
H4 H 0.325320 0.518996 -0.026940 0.019 Uiso 1 1 calc R . . . .
C5 C 0.5516(3) 0.51516(10) 0.11970(18) 0.0148(4) Uani 1 1 d . . . . .
C6 C 0.4115(3) 0.47134(12) 0.19106(18) 0.0172(4) Uani 1 1 d . . . . .
H6A H 0.359956 0.431524 0.141889 0.021 Uiso 1 1 calc R . . . .
H6B H 0.282300 0.497818 0.207192 0.021 Uiso 1 1 calc R . . . .
C7 C 0.5290(4) 0.44636(11) 0.30994(18) 0.0173(4) Uani 1 1 d . . . . .
H7A H 0.623426 0.407408 0.295344 0.021 Uiso 1 1 calc R . . . .
H7B H 0.421218 0.430730 0.362401 0.021 Uiso 1 1 calc R . . . .
C8 C 0.6664(3) 0.50332(10) 0.37201(17) 0.0141(4) Uani 1 1 d . . . . .
H8 H 0.572817 0.544393 0.376738 0.017 Uiso 1 1 calc R . . . .
C9 C 0.8519(3) 0.52075(10) 0.29551(17) 0.0147(4) Uani 1 1 d . . . . .
H9 H 0.941381 0.478678 0.291937 0.018 Uiso 1 1 calc R . . . .
C10 C 0.7594(3) 0.53736(10) 0.16738(17) 0.0151(4) Uani 1 1 d . . . . .
C11 C 1.0048(3) 0.57641(12) 0.35429(18) 0.0165(4) Uani 1 1 d . . . . .
H11A H 1.127944 0.582408 0.306524 0.020 Uiso 1 1 calc R . . . .
H11B H 0.924668 0.619953 0.352942 0.020 Uiso 1 1 calc R . . . .
C12 C 1.0938(3) 0.55960(11) 0.48374(19) 0.0186(4) Uani 1 1 d . . . . .
H12A H 1.191203 0.519682 0.484935 0.022 Uiso 1 1 calc R . . . .
H12B H 1.179495 0.598492 0.519602 0.022 Uiso 1 1 calc R . . . .
C13 C 0.9073(3) 0.54436(10) 0.55728(18) 0.0151(4) Uani 1 1 d . . . . .
C14 C 0.7697(3) 0.48525(10) 0.49795(17) 0.0150(4) Uani 1 1 d . . . . .
H14 H 0.874276 0.447578 0.487866 0.018 Uiso 1 1 calc R . . . .
C15 C 0.6323(3) 0.46148(11) 0.59640(18) 0.0179(4) Uani 1 1 d . . . . .
H15A H 0.503934 0.490975 0.600184 0.021 Uiso 1 1 calc R . . . .
H15B H 0.583962 0.413830 0.583638 0.021 Uiso 1 1 calc R . . . .
C16 C 0.7939(3) 0.46858(11) 0.70814(18) 0.0175(4) Uani 1 1 d . . . . .
C17 C 0.9674(4) 0.51592(12) 0.68164(18) 0.0178(4) Uani 1 1 d . . . . .
C18 C 0.7727(4) 0.60919(11) 0.57484(19) 0.0191(4) Uani 1 1 d . . . . .
H18A H 0.867185 0.643896 0.616041 0.029 Uiso 1 1 calc GR . . . .
H18B H 0.655531 0.598190 0.623119 0.029 Uiso 1 1 calc GR . . . .
H18C H 0.710182 0.626469 0.496478 0.029 Uiso 1 1 calc GR . . . .
C19 C 0.7979(4) 0.43989(11) 0.81707(18) 0.0184(4) Uani 1 1 d . . . . .
H19 H 0.925210 0.448245 0.870854 0.022 Uiso 1 1 calc R . . . .
C20 C 0.6345(4) 0.39789(11) 0.8638(2) 0.0186(4) Uani 1 1 d . . . . .
C21 C 0.6730(4) 0.35962(11) 0.97286(19) 0.0218(4) Uani 1 1 d . . . . .
H21 H 0.806346 0.357366 1.023946 0.026 Uiso 1 1 calc R . . . .
C22 C 0.4784(4) 0.32582(13) 0.9912(2) 0.0272(5) Uani 1 1 d . . . . .
H22 H 0.458622 0.296687 1.056471 0.033 Uiso 1 1 calc R . . . .
C23 C 0.3179(4) 0.34291(13) 0.8954(2) 0.0288(5) Uani 1 1 d . . . . .
H23 H 0.171412 0.327672 0.885968 0.035 Uiso 1 1 calc R . . . .
C24 C 0.4136(4) 0.38668(12) 0.8160(2) 0.0241(5) Uani 1 1 d . . . . .
H24 H 0.343016 0.405288 0.743663 0.029 Uiso 1 1 calc R . . . .
C25 C 0.7828(4) 0.26316(13) 0.7157(2) 0.0304(5) Uani 1 1 d . . . . .
H25 H 0.890658 0.289650 0.683899 0.036 Uiso 1 1 calc R . . . .
C26 C 0.5642(5) 0.25525(15) 0.6639(2) 0.0362(6) Uani 1 1 d . . . . .
H26 H 0.500092 0.275114 0.591137 0.043 Uiso 1 1 calc R . . . .
C27 C 0.4585(5) 0.21230(15) 0.7405(3) 0.0411(7) Uani 1 1 d . . . . .
H27 H 0.310464 0.198693 0.728335 0.049 Uiso 1 1 calc R . . . .
C28 C 0.6110(6) 0.19347(14) 0.8372(3) 0.0406(8) Uani 1 1 d . . . . .
H28 H 0.583791 0.164573 0.901537 0.049 Uiso 1 1 calc R . . . .
C29 C 0.8123(5) 0.22472(13) 0.8230(2) 0.0328(6) Uani 1 1 d . . . . .
H29 H 0.943161 0.220642 0.875740 0.039 Uiso 1 1 calc R . . . .
C30 C 1.1526(4) 0.29663(19) 0.2726(2) 0.0398(6) Uani 1 1 d . . . . .
H30 H 1.287104 0.317724 0.262429 0.048 Uiso 1 1 calc R . . . .
C31 C 1.0518(5) 0.25550(15) 0.1844(3) 0.0400(7) Uani 1 1 d . . . . .
H31 H 1.118625 0.247741 0.113759 0.048 Uiso 1 1 calc R . . . .
C32 C 0.8568(5) 0.22551(15) 0.1966(3) 0.0381(6) Uani 1 1 d . . . . .
H32 H 0.789544 0.197144 0.134612 0.046 Uiso 1 1 calc R . . . .
C33 C 0.7581(5) 0.23616(16) 0.2977(3) 0.0426(7) Uani 1 1 d . . . . .
H33 H 0.622054 0.215510 0.305880 0.051 Uiso 1 1 calc R . . . .
C34 C 0.8580(6) 0.27736(19) 0.3884(3) 0.0553(10) Uani 1 1 d . . . . .
H34 H 0.789780 0.285124 0.458633 0.066 Uiso 1 1 calc R . . . .
C35 C 1.0575(5) 0.30722(17) 0.3765(3) 0.0464(8) Uani 1 1 d . . . . .
H35 H 1.127760 0.334625 0.439013 0.056 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C20 2.053(2) . ?
Fe1 C21 2.050(2) . ?
Fe1 C22 2.044(2) . ?
Fe1 C23 2.047(2) . ?
Fe1 C24 2.040(2) . ?
Fe1 C25 2.036(2) . ?
Fe1 C26 2.043(2) . ?
Fe1 C27 2.038(3) . ?
Fe1 C28 2.040(3) . ?
Fe1 C29 2.043(3) . ?
O1 H1 0.81(3) . ?
O1 C3 1.369(3) . ?
O2 C17 1.224(3) . ?
C1 H1A 0.9500 . ?
C1 C2 1.387(3) . ?
C1 C10 1.403(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(3) . ?
C3 C4 1.394(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(3) . ?
C5 C6 1.518(3) . ?
C5 C10 1.405(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.525(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.526(3) . ?
C8 H8 1.0000 . ?
C8 C9 1.553(3) . ?
C8 C14 1.525(3) . ?
C9 H9 1.0000 . ?
C9 C10 1.521(3) . ?
C9 C11 1.545(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.530(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.527(3) . ?
C13 C14 1.546(3) . ?
C13 C17 1.510(3) . ?
C13 C18 1.550(3) . ?
C14 H14 1.0000 . ?
C14 C15 1.545(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.517(3) . ?
C16 C17 1.480(3) . ?
C16 C19 1.345(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.453(3) . ?
C20 C21 1.434(3) . ?
C20 C24 1.428(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.414(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.418(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.419(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.419(4) . ?
C25 C29 1.417(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.420(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.404(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.417(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.372(4) . ?
C30 C35 1.383(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.366(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.368(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(5) . ?
C35 H35 0.9500 . ?

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
C21 Fe1 C20 40.91(9) . . ?
C22 Fe1 C20 68.53(9) . . ?
C22 Fe1 C21 40.41(10) . . ?
C22 Fe1 C23 40.55(10) . . ?
C23 Fe1 C20 68.40(10) . . ?
C23 Fe1 C21 68.10(10) . . ?
C24 Fe1 C20 40.83(10) . . ?
C24 Fe1 C21 68.58(9) . . ?
C24 Fe1 C22 68.51(10) . . ?
C24 Fe1 C23 40.64(9) . . ?
C24 Fe1 C26 107.64(11) . . ?
C24 Fe1 C28 156.52(12) . . ?
C24 Fe1 C29 161.39(10) . . ?
C25 Fe1 C20 108.45(10) . . ?
C25 Fe1 C21 122.84(10) . . ?
C25 Fe1 C22 157.72(11) . . ?
C25 Fe1 C23 160.75(11) . . ?
C25 Fe1 C24 124.60(10) . . ?
C25 Fe1 C26 40.70(11) . . ?
C25 Fe1 C27 68.45(11) . . ?
C25 Fe1 C28 68.19(11) . . ?
C25 Fe1 C29 40.64(11) . . ?
C26 Fe1 C20 122.44(11) . . ?
C26 Fe1 C21 158.55(10) . . ?
C26 Fe1 C22 159.73(11) . . ?
C26 Fe1 C23 123.67(12) . . ?
C26 Fe1 C29 68.39(12) . . ?
C27 Fe1 C20 157.63(12) . . ?
C27 Fe1 C21 159.52(11) . . ?
C27 Fe1 C22 122.94(12) . . ?
C27 Fe1 C23 106.81(12) . . ?
C27 Fe1 C24 121.36(12) . . ?
C27 Fe1 C26 40.72(12) . . ?
C27 Fe1 C28 40.28(13) . . ?
C27 Fe1 C29 68.32(12) . . ?
C28 Fe1 C20 161.03(12) . . ?
C28 Fe1 C21 123.94(11) . . ?
C28 Fe1 C22 107.09(11) . . ?
C28 Fe1 C23 121.07(12) . . ?
C28 Fe1 C26 68.06(12) . . ?
C28 Fe1 C29 40.61(12) . . ?
C29 Fe1 C20 124.72(11) . . ?
C29 Fe1 C21 108.07(10) . . ?
C29 Fe1 C22 121.63(10) . . ?
C29 Fe1 C23 156.77(10) . . ?
C3 O1 H1 109(2) . . ?
C2 C1 H1A 118.9 . . ?
C2 C1 C10 122.3(2) . . ?
C10 C1 H1A 118.9 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.52(19) . . ?
C3 C2 H2 120.2 . . ?
O1 C3 C2 117.47(19) . . ?
O1 C3 C4 123.1(2) . . ?
C2 C3 C4 119.40(19) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.08(19) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 117.76(18) . . ?
C4 C5 C10 120.17(18) . . ?
C10 C5 C6 122.07(18) . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C5 C6 C7 113.70(17) . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
C6 C7 C8 110.26(17) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C7 C8 H8 108.8 . . ?
C7 C8 C9 108.62(16) . . ?
C9 C8 H8 108.8 . . ?
C14 C8 C7 113.80(17) . . ?
C14 C8 H8 108.8 . . ?
C14 C8 C9 107.89(15) . . ?
C8 C9 H9 106.8 . . ?
C10 C9 C8 110.48(16) . . ?
C10 C9 H9 106.8 . . ?
C10 C9 C11 113.32(17) . . ?
C11 C9 C8 112.16(16) . . ?
C11 C9 H9 106.8 . . ?
C1 C10 C5 117.49(18) . . ?
C1 C10 C9 121.14(18) . . ?
C5 C10 C9 121.36(17) . . ?
C9 C11 H11A 109.0 . . ?
C9 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 C9 112.79(18) . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 C11 110.19(16) . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C12 C13 C14 109.19(18) . . ?
C12 C13 C18 111.10(17) . . ?
C14 C13 C18 113.37(17) . . ?
C17 C13 C12 116.91(17) . . ?
C17 C13 C14 100.56(17) . . ?
C17 C13 C18 105.40(17) . . ?
C8 C14 C13 112.00(17) . . ?
C8 C14 H14 106.0 . . ?
C8 C14 C15 121.85(17) . . ?
C13 C14 H14 106.0 . . ?
C15 C14 C13 103.99(16) . . ?
C15 C14 H14 106.0 . . ?
C14 C15 H15A 111.5 . . ?
C14 C15 H15B 111.5 . . ?
H15A C15 H15B 109.3 . . ?
C16 C15 C14 101.44(16) . . ?
C16 C15 H15A 111.5 . . ?
C16 C15 H15B 111.5 . . ?
C17 C16 C15 108.44(17) . . ?
C19 C16 C15 130.8(2) . . ?
C19 C16 C17 120.75(19) . . ?
O2 C17 C13 126.6(2) . . ?
O2 C17 C16 125.17(19) . . ?
C16 C17 C13 108.26(18) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19 115.5 . . ?
C16 C19 C20 128.9(2) . . ?
C20 C19 H19 115.5 . . ?
C19 C20 Fe1 127.18(16) . . ?
C21 C20 Fe1 69.42(13) . . ?
C21 C20 C19 123.7(2) . . ?
C24 C20 Fe1 69.09(13) . . ?
C24 C20 C19 129.1(2) . . ?
C24 C20 C21 107.2(2) . . ?
Fe1 C21 H21 126.4 . . ?
C20 C21 Fe1 69.67(13) . . ?
C20 C21 H21 125.9 . . ?
C22 C21 Fe1 69.59(14) . . ?
C22 C21 C20 108.2(2) . . ?
C22 C21 H21 125.9 . . ?
Fe1 C22 H22 125.8 . . ?
C21 C22 Fe1 70.01(13) . . ?
C21 C22 H22 125.9 . . ?
C21 C22 C23 108.2(2) . . ?
C23 C22 Fe1 69.84(14) . . ?
C23 C22 H22 125.9 . . ?
Fe1 C23 H23 126.7 . . ?
C22 C23 Fe1 69.61(14) . . ?
C22 C23 H23 125.9 . . ?
C22 C23 C24 108.2(2) . . ?
C24 C23 Fe1 69.40(13) . . ?
C24 C23 H23 125.9 . . ?
Fe1 C24 H24 125.6 . . ?
C20 C24 Fe1 70.08(13) . . ?
C20 C24 H24 125.9 . . ?
C23 C24 Fe1 69.96(14) . . ?
C23 C24 C20 108.1(2) . . ?
C23 C24 H24 125.9 . . ?
Fe1 C25 H25 125.8 . . ?
C26 C25 Fe1 69.90(14) . . ?
C26 C25 H25 125.9 . . ?
C29 C25 Fe1 69.94(14) . . ?
C29 C25 H25 125.9 . . ?
C29 C25 C26 108.2(2) . . ?
Fe1 C26 H26 126.6 . . ?
C25 C26 Fe1 69.40(13) . . ?
C25 C26 H26 126.2 . . ?
C25 C26 C27 107.7(3) . . ?
C27 C26 Fe1 69.44(15) . . ?
C27 C26 H26 126.2 . . ?
Fe1 C27 H27 125.8 . . ?
C26 C27 Fe1 69.84(15) . . ?
C26 C27 H27 126.0 . . ?
C28 C27 Fe1 69.94(16) . . ?
C28 C27 C26 108.0(3) . . ?
C28 C27 H27 126.0 . . ?
Fe1 C28 H28 126.3 . . ?
C27 C28 Fe1 69.78(17) . . ?
C27 C28 H28 125.7 . . ?
C27 C28 C29 108.6(3) . . ?
C29 C28 Fe1 69.82(15) . . ?
C29 C28 H28 125.7 . . ?
Fe1 C29 H29 126.3 . . ?
C25 C29 Fe1 69.42(14) . . ?
C25 C29 C28 107.5(3) . . ?
C25 C29 H29 126.3 . . ?
C28 C29 Fe1 69.57(16) . . ?
C28 C29 H29 126.3 . . ?
C31 C30 H30 120.2 . . ?
C31 C30 C35 119.6(3) . . ?
C35 C30 H30 120.2 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.1(3) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.3(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.1(3) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 C34 119.3(3) . . ?
C30 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?

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 C20 C21 C22 -59.11(16) . . . . ?
Fe1 C20 C24 C23 59.87(17) . . . . ?
Fe1 C21 C22 C23 -59.62(17) . . . . ?
Fe1 C22 C23 C24 -58.82(17) . . . . ?
Fe1 C23 C24 C20 -59.95(16) . . . . ?
Fe1 C25 C26 C27 -59.11(19) . . . . ?
Fe1 C25 C29 C28 59.39(18) . . . . ?
Fe1 C26 C27 C28 -59.8(2) . . . . ?
Fe1 C27 C28 C29 -59.18(19) . . . . ?
Fe1 C28 C29 C25 -59.30(17) . . . . ?
O1 C3 C4 C5 -178.1(2) . . . . ?
C1 C2 C3 O1 177.4(2) . . . . ?
C1 C2 C3 C4 -2.3(3) . . . . ?
C2 C1 C10 C5 2.0(3) . . . . ?
C2 C1 C10 C9 -177.9(2) . . . . ?
C2 C3 C4 C5 1.5(3) . . . . ?
C3 C4 C5 C6 -179.48(19) . . . . ?
C3 C4 C5 C10 1.0(3) . . . . ?
C4 C5 C6 C7 172.59(18) . . . . ?
C4 C5 C10 C1 -2.7(3) . . . . ?
C4 C5 C10 C9 177.10(18) . . . . ?
C5 C6 C7 C8 42.0(2) . . . . ?
C6 C5 C10 C1 177.82(19) . . . . ?
C6 C5 C10 C9 -2.4(3) . . . . ?
C6 C7 C8 C9 -66.2(2) . . . . ?
C6 C7 C8 C14 173.56(16) . . . . ?
C7 C8 C9 C10 54.6(2) . . . . ?
C7 C8 C9 C11 -177.92(17) . . . . ?
C7 C8 C14 C13 179.98(17) . . . . ?
C7 C8 C14 C15 -56.1(3) . . . . ?
C8 C9 C10 C1 158.49(19) . . . . ?
C8 C9 C10 C5 -21.3(3) . . . . ?
C8 C9 C11 C12 53.1(2) . . . . ?
C8 C14 C15 C16 -165.42(18) . . . . ?
C9 C8 C14 C13 59.4(2) . . . . ?
C9 C8 C14 C15 -176.71(17) . . . . ?
C9 C11 C12 C13 -54.1(2) . . . . ?
C10 C1 C2 C3 0.5(3) . . . . ?
C10 C5 C6 C7 -7.9(3) . . . . ?
C10 C9 C11 C12 179.08(17) . . . . ?
C11 C9 C10 C1 31.7(3) . . . . ?
C11 C9 C10 C5 -148.15(19) . . . . ?
C11 C12 C13 C14 57.3(2) . . . . ?
C11 C12 C13 C17 170.48(19) . . . . ?
C11 C12 C13 C18 -68.5(2) . . . . ?
C12 C13 C14 C8 -62.2(2) . . . . ?
C12 C13 C14 C15 164.39(15) . . . . ?
C12 C13 C17 O2 34.3(3) . . . . ?
C12 C13 C17 C16 -146.35(19) . . . . ?
C13 C14 C15 C16 -37.9(2) . . . . ?
C14 C8 C9 C10 178.41(16) . . . . ?
C14 C8 C9 C11 -54.1(2) . . . . ?
C14 C13 C17 O2 152.3(2) . . . . ?
C14 C13 C17 C16 -28.3(2) . . . . ?
C14 C15 C16 C17 20.3(2) . . . . ?
C14 C15 C16 C19 -159.6(2) . . . . ?
C15 C16 C17 O2 -175.4(2) . . . . ?
C15 C16 C17 C13 5.2(2) . . . . ?
C15 C16 C19 C20 -6.6(4) . . . . ?
C16 C19 C20 Fe1 79.1(3) . . . . ?
C16 C19 C20 C21 167.7(2) . . . . ?
C16 C19 C20 C24 -13.1(4) . . . . ?
C17 C13 C14 C8 174.27(16) . . . . ?
C17 C13 C14 C15 40.9(2) . . . . ?
C17 C16 C19 C20 173.4(2) . . . . ?
C18 C13 C14 C8 62.2(2) . . . . ?
C18 C13 C14 C15 -71.2(2) . . . . ?
C18 C13 C17 O2 -89.7(3) . . . . ?
C18 C13 C17 C16 89.7(2) . . . . ?
C19 C16 C17 O2 4.5(4) . . . . ?
C19 C16 C17 C13 -174.8(2) . . . . ?
C19 C20 C21 Fe1 -121.7(2) . . . . ?
C19 C20 C21 C22 179.2(2) . . . . ?
C19 C20 C24 Fe1 121.5(2) . . . . ?
C19 C20 C24 C23 -178.6(2) . . . . ?
C20 C21 C22 Fe1 59.16(16) . . . . ?
C20 C21 C22 C23 -0.5(3) . . . . ?
C21 C20 C24 Fe1 -59.16(15) . . . . ?
C21 C20 C24 C23 0.7(3) . . . . ?
C21 C22 C23 Fe1 59.72(16) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C22 C23 C24 Fe1 58.95(17) . . . . ?
C22 C23 C24 C20 -1.0(3) . . . . ?
C24 C20 C21 Fe1 58.95(16) . . . . ?
C24 C20 C21 C22 -0.2(3) . . . . ?
C25 C26 C27 Fe1 59.08(18) . . . . ?
C25 C26 C27 C28 -0.7(3) . . . . ?
C26 C25 C29 Fe1 -59.67(18) . . . . ?
C26 C25 C29 C28 -0.3(3) . . . . ?
C26 C27 C28 Fe1 59.7(2) . . . . ?
C26 C27 C28 C29 0.5(3) . . . . ?
C27 C28 C29 Fe1 59.2(2) . . . . ?
C27 C28 C29 C25 -0.1(3) . . . . ?
C29 C25 C26 Fe1 59.69(17) . . . . ?
C29 C25 C26 C27 0.6(3) . . . . ?
C30 C31 C32 C33 0.1(5) . . . . ?
C31 C30 C35 C34 -1.7(5) . . . . ?
C31 C32 C33 C34 -0.4(5) . . . . ?
C32 C33 C34 C35 -0.3(5) . . . . ?
C33 C34 C35 C30 1.4(5) . . . . ?
C35 C30 C31 C32 1.0(5) . . . . ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_emel_jc_15_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1842141'
_audit_update_record             
;
2018-05-08 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;
_audit_creation_date             2017-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H32 Fe O2'
_chemical_formula_sum            'C29 H32 Fe O2'
_chemical_formula_weight         468.39
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.5702(18)
_cell_length_b                   12.041(3)
_cell_length_c                   12.814(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.420(7)
_cell_angle_gamma                90
_cell_volume                     1167.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1813
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.838
_cell_measurement_theta_min      2.321
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.799
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.0916
_exptl_absorpt_correction_T_min  0.0592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1206 before and 0.0612 after correction.
The Ratio of minimum to maximum transmission is 0.6463.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.1129
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7239
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.458
_diffrn_reflns_theta_min         1.590
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    0.909
_reflns_Friedel_fraction_max     0.895
_reflns_number_gt                3083
_reflns_number_total             4105
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 
;
 Flack x determined using 1002 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4105
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.030
_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)+(0.0508P)²+0.4541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1381
_refine_special_details          ?
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C7) = Uanis(C12)
Uanis(C29) = Uanis(C25)
Uanis(C29) = Uanis(C26)
3.a Ternary CH refined with riding coordinates:
 C8(H8), C9(H9), C14(H14), C16(H16)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C11(H11A,H11B), C12(H12A,H12B), C15(H15A,H15B),
 C19(H19A,H19B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C4(H4), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28), C29(H29)
3.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
3.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.84006(13) 0.08402(11) 0.55484(9) 0.0286(3) Uani 1 1 d . . . . .
O1 O 0.1434(6) 1.0674(5) 0.8968(4) 0.0289(14) Uani 1 1 d . . . . .
H1 H 0.222238 1.108983 0.873468 0.043 Uiso 1 1 calc GR . . . .
O2 O 0.4489(7) 0.1867(5) 0.8682(4) 0.0301(14) Uani 1 1 d . . . . .
C1 C 0.1192(10) 0.7674(7) 0.9053(6) 0.0229(19) Uani 1 1 d . . . . .
H1A H 0.034249 0.712869 0.922981 0.027 Uiso 1 1 calc R . . . .
C2 C 0.0704(10) 0.8778(7) 0.9091(6) 0.026(2) Uani 1 1 d . . . . .
H2 H -0.046615 0.897700 0.926637 0.031 Uiso 1 1 calc R . . . .
C3 C 0.1934(11) 0.9597(7) 0.8870(6) 0.025(2) Uani 1 1 d . . . . .
C4 C 0.3589(10) 0.9276(7) 0.8544(6) 0.0230(19) Uani 1 1 d . . . . .
H4 H 0.441644 0.982659 0.834908 0.028 Uiso 1 1 calc R . . . .
C5 C 0.4059(11) 0.8162(8) 0.8498(6) 0.023(2) Uani 1 1 d . . . . .
C6 C 0.5863(10) 0.7871(7) 0.8086(7) 0.0236(19) Uani 1 1 d . . . . .
H6A H 0.673273 0.842495 0.834939 0.028 Uiso 1 1 calc R . . . .
H6B H 0.581707 0.792384 0.731511 0.028 Uiso 1 1 calc R . . . .
C7 C 0.6501(10) 0.6716(6) 0.8397(6) 0.0219(14) Uani 1 1 d . . . . .
H7A H 0.754815 0.651546 0.798878 0.026 Uiso 1 1 calc R . . . .
H7B H 0.685005 0.670801 0.914651 0.026 Uiso 1 1 calc R . . . .
C8 C 0.5033(8) 0.5877(9) 0.8191(5) 0.0216(15) Uani 1 1 d . . . . .
H8 H 0.464369 0.592300 0.744125 0.026 Uiso 1 1 calc R . . . .
C9 C 0.3457(9) 0.6122(6) 0.8877(6) 0.0211(19) Uani 1 1 d . . . . .
H9 H 0.390753 0.604075 0.961377 0.025 Uiso 1 1 calc R . . . .
C10 C 0.2867(11) 0.7316(7) 0.8771(6) 0.021(2) Uani 1 1 d . . . . .
C11 C 0.1957(10) 0.5270(6) 0.8748(7) 0.0227(19) Uani 1 1 d . . . . .
H11A H 0.101985 0.544534 0.924747 0.027 Uiso 1 1 calc R . . . .
H11B H 0.143590 0.533054 0.803376 0.027 Uiso 1 1 calc R . . . .
C12 C 0.2595(11) 0.4077(7) 0.8932(7) 0.0219(14) Uani 1 1 d . . . . .
H12A H 0.296410 0.398404 0.967357 0.026 Uiso 1 1 calc R . . . .
H12B H 0.161323 0.355368 0.877951 0.026 Uiso 1 1 calc R . . . .
C13 C 0.4145(11) 0.3809(7) 0.8236(7) 0.0200(19) Uani 1 1 d . . . . .
C14 C 0.5611(10) 0.4687(6) 0.8437(7) 0.0228(19) Uani 1 1 d . . . . .
H14 H 0.585700 0.467144 0.920770 0.027 Uiso 1 1 calc R . . . .
C15 C 0.7252(10) 0.4156(6) 0.7941(6) 0.0222(18) Uani 1 1 d . . . . .
H15A H 0.718558 0.420195 0.716930 0.027 Uiso 1 1 calc R . . . .
H15B H 0.835936 0.451063 0.819833 0.027 Uiso 1 1 calc R . . . .
C16 C 0.7113(10) 0.2941(6) 0.8322(6) 0.0210(18) Uani 1 1 d . . . . .
H16 H 0.766342 0.292435 0.903967 0.025 Uiso 1 1 calc R . . . .
C17 C 0.5137(10) 0.2749(6) 0.8459(6) 0.0205(18) Uani 1 1 d . . . . .
C18 C 0.3558(10) 0.3725(6) 0.7082(6) 0.0233(18) Uani 1 1 d . . . . .
H18A H 0.265977 0.314281 0.700019 0.035 Uiso 1 1 calc GR . . . .
H18B H 0.457856 0.354017 0.665937 0.035 Uiso 1 1 calc GR . . . .
H18C H 0.306036 0.443716 0.684994 0.035 Uiso 1 1 calc GR . . . .
C19 C 0.8045(10) 0.2052(7) 0.7702(6) 0.027(2) Uani 1 1 d . . . . .
H19A H 0.930069 0.226641 0.764233 0.033 Uiso 1 1 calc R . . . .
H19B H 0.801111 0.134765 0.809940 0.033 Uiso 1 1 calc R . . . .
C20 C 0.7295(10) 0.1843(7) 0.6626(6) 0.025(2) Uani 1 1 d . . . . .
C21 C 0.6097(9) 0.1000(9) 0.6331(7) 0.033(2) Uani 1 1 d . . . . .
H21 H 0.559725 0.047755 0.679419 0.039 Uiso 1 1 calc R . . . .
C22 C 0.5746(10) 0.1047(8) 0.5240(7) 0.035(2) Uani 1 1 d . . . . .
H22 H 0.500308 0.056166 0.484275 0.042 Uiso 1 1 calc R . . . .
C23 C 0.6715(11) 0.1954(8) 0.4860(7) 0.036(2) Uani 1 1 d . . . . .
H23 H 0.673997 0.218967 0.415306 0.043 Uiso 1 1 calc R . . . .
C24 C 0.7644(11) 0.2454(7) 0.5708(7) 0.030(2) Uani 1 1 d . . . . .
H24 H 0.837740 0.309200 0.566921 0.036 Uiso 1 1 calc R . . . .
C25 C 1.0828(12) 0.0393(7) 0.6134(8) 0.0423(14) Uani 1 1 d . . . . .
H25 H 1.140280 0.071100 0.672987 0.051 Uiso 1 1 calc R . . . .
C26 C 1.0967(10) 0.0769(11) 0.5095(6) 0.0423(14) Uani 1 1 d . . . . .
H26 H 1.165974 0.137849 0.487227 0.051 Uiso 1 1 calc R . . . .
C27 C 0.9925(12) 0.0100(8) 0.4457(7) 0.036(2) Uani 1 1 d . . . . .
H27 H 0.978730 0.016043 0.371984 0.043 Uiso 1 1 calc R . . . .
C28 C 0.9101(12) -0.0692(8) 0.5097(8) 0.040(3) Uani 1 1 d . . . . .
H28 H 0.828172 -0.124523 0.487245 0.048 Uiso 1 1 calc R . . . .
C29 C 0.9718(12) -0.0511(8) 0.6134(8) 0.0423(14) Uani 1 1 d . . . . .
H29 H 0.941884 -0.093946 0.672720 0.051 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C20 2.030(8) . ?
Fe1 C21 2.042(8) . ?
Fe1 C22 2.054(8) . ?
Fe1 C23 2.037(8) . ?
Fe1 C24 2.038(9) . ?
Fe1 C25 2.040(9) . ?
Fe1 C26 2.044(8) . ?
Fe1 C27 2.041(9) . ?
Fe1 C28 2.009(9) . ?
Fe1 C29 2.042(9) . ?
O1 C3 1.358(10) . ?
O2 C17 1.207(9) . ?
C1 C2 1.381(11) . ?
C1 C10 1.395(11) . ?
C2 C3 1.391(12) . ?
C3 C4 1.385(11) . ?
C4 C5 1.389(11) . ?
C5 C6 1.518(11) . ?
C5 C10 1.410(12) . ?
C6 C7 1.522(10) . ?
C7 C8 1.520(11) . ?
C8 C9 1.528(10) . ?
C8 C14 1.529(13) . ?
C9 C10 1.512(10) . ?
C9 C11 1.536(10) . ?
C11 C12 1.533(10) . ?
C12 C13 1.526(12) . ?
C13 C14 1.550(11) . ?
C13 C17 1.505(11) . ?
C13 C18 1.537(11) . ?
C14 C15 1.548(11) . ?
C15 C16 1.547(11) . ?
C16 C17 1.527(10) . ?
C16 C19 1.518(10) . ?
C19 C20 1.498(10) . ?
C20 C21 1.406(12) . ?
C20 C24 1.418(11) . ?
C21 C22 1.418(11) . ?
C22 C23 1.409(12) . ?
C23 C24 1.414(12) . ?
C25 C26 1.413(12) . ?
C25 C29 1.376(13) . ?
C26 C27 1.381(13) . ?
C27 C28 1.413(13) . ?
C28 C29 1.415(13) . ?

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
C20 Fe1 C21 40.4(4) . . ?
C20 Fe1 C22 69.0(3) . . ?
C20 Fe1 C23 68.8(3) . . ?
C20 Fe1 C24 40.8(3) . . ?
C20 Fe1 C25 106.8(3) . . ?
C20 Fe1 C26 129.0(4) . . ?
C20 Fe1 C27 167.4(4) . . ?
C20 Fe1 C29 115.4(4) . . ?
C21 Fe1 C22 40.5(3) . . ?
C21 Fe1 C26 166.7(3) . . ?
C23 Fe1 C21 67.5(4) . . ?
C23 Fe1 C22 40.3(4) . . ?
C23 Fe1 C24 40.6(3) . . ?
C23 Fe1 C25 151.9(4) . . ?
C23 Fe1 C26 119.6(4) . . ?
C23 Fe1 C27 110.5(4) . . ?
C23 Fe1 C29 168.2(4) . . ?
C24 Fe1 C21 67.4(4) . . ?
C24 Fe1 C22 68.1(4) . . ?
C24 Fe1 C25 117.9(4) . . ?
C24 Fe1 C26 109.9(4) . . ?
C24 Fe1 C27 130.6(4) . . ?
C24 Fe1 C29 149.2(4) . . ?
C25 Fe1 C21 128.1(4) . . ?
C25 Fe1 C22 166.2(4) . . ?
C25 Fe1 C26 40.5(3) . . ?
C25 Fe1 C27 67.5(4) . . ?
C25 Fe1 C29 39.4(4) . . ?
C26 Fe1 C22 152.0(3) . . ?
C27 Fe1 C21 151.9(4) . . ?
C27 Fe1 C22 119.2(3) . . ?
C27 Fe1 C26 39.5(4) . . ?
C27 Fe1 C29 67.9(4) . . ?
C28 Fe1 C20 149.1(4) . . ?
C28 Fe1 C21 117.6(4) . . ?
C28 Fe1 C22 108.7(4) . . ?
C28 Fe1 C23 130.3(4) . . ?
C28 Fe1 C24 169.0(4) . . ?
C28 Fe1 C25 67.8(4) . . ?
C28 Fe1 C26 67.7(5) . . ?
C28 Fe1 C27 40.8(4) . . ?
C28 Fe1 C29 40.9(4) . . ?
C29 Fe1 C21 108.0(4) . . ?
C29 Fe1 C22 129.4(4) . . ?
C29 Fe1 C26 67.2(4) . . ?
C2 C1 C10 123.5(8) . . ?
C1 C2 C3 119.7(8) . . ?
O1 C3 C2 117.9(7) . . ?
O1 C3 C4 123.5(7) . . ?
C4 C3 C2 118.6(8) . . ?
C3 C4 C5 121.1(8) . . ?
C4 C5 C6 118.1(8) . . ?
C4 C5 C10 121.4(8) . . ?
C10 C5 C6 120.4(8) . . ?
C5 C6 C7 113.7(7) . . ?
C8 C7 C6 109.7(7) . . ?
C7 C8 C9 110.5(7) . . ?
C7 C8 C14 112.5(6) . . ?
C9 C8 C14 106.6(7) . . ?
C8 C9 C11 113.3(6) . . ?
C10 C9 C8 111.4(7) . . ?
C10 C9 C11 114.2(6) . . ?
C1 C10 C5 115.6(8) . . ?
C1 C10 C9 122.6(8) . . ?
C5 C10 C9 121.4(7) . . ?
C12 C11 C9 112.3(6) . . ?
C13 C12 C11 110.6(7) . . ?
C12 C13 C14 108.5(7) . . ?
C12 C13 C18 111.6(7) . . ?
C17 C13 C12 117.1(7) . . ?
C17 C13 C14 101.2(6) . . ?
C17 C13 C18 104.9(7) . . ?
C18 C13 C14 113.2(7) . . ?
C8 C14 C13 113.9(6) . . ?
C8 C14 C15 122.1(7) . . ?
C15 C14 C13 103.2(6) . . ?
C16 C15 C14 101.5(6) . . ?
C17 C16 C15 104.7(6) . . ?
C19 C16 C15 117.7(7) . . ?
C19 C16 C17 115.0(6) . . ?
O2 C17 C13 125.9(7) . . ?
O2 C17 C16 124.4(7) . . ?
C13 C17 C16 109.6(6) . . ?
C20 C19 C16 115.5(6) . . ?
C19 C20 Fe1 124.9(5) . . ?
C21 C20 Fe1 70.3(5) . . ?
C21 C20 C19 126.5(8) . . ?
C21 C20 C24 106.5(7) . . ?
C24 C20 Fe1 69.9(5) . . ?
C24 C20 C19 127.0(8) . . ?
C20 C21 Fe1 69.3(4) . . ?
C20 C21 C22 109.9(8) . . ?
C22 C21 Fe1 70.2(4) . . ?
C21 C22 Fe1 69.3(4) . . ?
C23 C22 Fe1 69.2(5) . . ?
C23 C22 C21 106.6(8) . . ?
C22 C23 Fe1 70.5(5) . . ?
C22 C23 C24 108.5(8) . . ?
C24 C23 Fe1 69.7(5) . . ?
C20 C24 Fe1 69.3(5) . . ?
C23 C24 Fe1 69.7(5) . . ?
C23 C24 C20 108.5(8) . . ?
C26 C25 Fe1 69.9(5) . . ?
C29 C25 Fe1 70.4(5) . . ?
C29 C25 C26 108.3(9) . . ?
C25 C26 Fe1 69.6(5) . . ?
C27 C26 Fe1 70.1(5) . . ?
C27 C26 C25 108.5(10) . . ?
C26 C27 Fe1 70.3(5) . . ?
C26 C27 C28 107.7(9) . . ?
C28 C27 Fe1 68.4(5) . . ?
C27 C28 Fe1 70.8(5) . . ?
C27 C28 C29 107.6(8) . . ?
C29 C28 Fe1 70.8(5) . . ?
C25 C29 Fe1 70.2(6) . . ?
C25 C29 C28 108.0(9) . . ?
C28 C29 Fe1 68.3(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O2_$1 0.84 1.96 2.755(8) 158.3 1_565

_olex2_submission_original_sample_id EMEL_JC_15
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_emel19
_database_code_depnum_ccdc_archive 'CCDC 1842143'
_audit_update_record             
;
2018-05-08 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;
_audit_creation_date             2017-07-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C29 H32 Fe O2, 0.5(H2 O)'
_chemical_formula_sum            'C29 H33 Fe O2.50'
_chemical_formula_weight         477.40
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.0046(4)
_cell_length_b                   11.4982(6)
_cell_length_c                   11.6527(5)
_cell_angle_alpha                64.265(2)
_cell_angle_beta                 74.577(2)
_cell_angle_gamma                77.079(3)
_cell_volume                     1154.97(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.865
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21018
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.471
_diffrn_reflns_theta_min         1.982
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                7220
_reflns_number_total             8481
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Flack x determined using 3046 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.036(7)
_refine_ls_extinction_coef       0.003(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         8481
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.049
_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)+(0.1086P)²+0.0608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1613
_refine_special_details          ?
_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, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O3(H3A,H3B)
2.b Ternary CH refined with riding coordinates:
 C8A(H8A), C9A(H9A), C14A(H14A), C17A(H17A), C24A(H24A), C8B(H8B), C9B(H9B),
 C14B(H14B), C17B(H17B)
2.c Secondary CH2 refined with riding coordinates:
 C6A(H6AA,H6AB), C7A(H7AA,H7AB), C11A(H11A,H11B), C12A(H12A,H12B), C15A(H15A,
 H15B), C6B(H6BA,H6BB), C7B(H7BA,H7BB), C11B(H11C,H11D), C12B(H12C,H12D),
 C15B(H15C,H15D)
2.d Aromatic/amide H refined with riding coordinates:
 C1A(H1AA), C2A(H2AA), C4A(H4A), C19A(H19A), C21A(H21A), C22A(H22A),
 C23A(H23A), C25A(H25A), C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A),
 C1B(H1BA), C2B(H2BA), C4B(H4B), C19B(H19B), C21B(H21B), C22B(H22B), C23B(H23B),
  C24B(H24B), C25B(H25B), C26B(H26B), C27B(H27B), C28B(H28B), C29B(H29B)
2.e Idealised Me refined as rotating group:
 C18A(H18A,H18B,H18C), C18B(H18D,H18E,H18F)
2.f Idealised tetrahedral OH refined as rotating group:
 O1A(H1A), O2A(H2A), O1B(H1B), O2B(H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Fe1A Fe 0.45399(9) 0.28257(9) 0.27484(9) 0.0342(3) Uani 1 1 d . . . . .
O1A O -0.2331(7) 1.3647(5) -0.5484(5) 0.0467(14) Uani 1 1 d . . . . .
H1A H -0.315569 1.402008 -0.544523 0.070 Uiso 1 1 calc GR . . . .
O2A O -0.0781(6) 0.5793(5) 0.4092(4) 0.0347(12) Uani 1 1 d . . . . .
H2A H -0.162476 0.610290 0.421618 0.052 Uiso 1 1 calc GR . . . .
C1A C -0.2804(8) 1.1678(7) -0.1960(7) 0.0285(15) Uani 1 1 d . . . . .
H1AA H -0.345821 1.162854 -0.118632 0.034 Uiso 1 1 calc R . . . .
C2A C -0.3090(8) 1.2637(7) -0.3144(7) 0.0324(17) Uani 1 1 d . . . . .
H2AA H -0.391287 1.324366 -0.316834 0.039 Uiso 1 1 calc R . . . .
C3A C -0.2171(9) 1.2697(7) -0.4276(7) 0.0349(17) Uani 1 1 d . . . . .
C4A C -0.0982(8) 1.1787(7) -0.4221(7) 0.0349(17) Uani 1 1 d . . . . .
H4A H -0.035713 1.182008 -0.500384 0.042 Uiso 1 1 calc R . . . .
C5A C -0.0690(8) 1.0831(7) -0.3044(7) 0.0313(16) Uani 1 1 d . . . . .
C6A C 0.0592(8) 0.9848(7) -0.3075(7) 0.0369(18) Uani 1 1 d . . . . .
H6AA H 0.136869 1.030625 -0.372548 0.044 Uiso 1 1 calc R . . . .
H6AB H 0.039443 0.922031 -0.336235 0.044 Uiso 1 1 calc R . . . .
C7A C 0.1064(7) 0.9090(7) -0.1764(7) 0.0335(16) Uani 1 1 d . . . . .
H7AA H 0.173218 0.831905 -0.178812 0.040 Uiso 1 1 calc R . . . .
H7AB H 0.154452 0.964961 -0.159654 0.040 Uiso 1 1 calc R . . . .
C8A C -0.0196(7) 0.8657(7) -0.0680(6) 0.0256(14) Uani 1 1 d . . . . .
H8A H -0.070142 0.813087 -0.088092 0.031 Uiso 1 1 calc R . . . .
C9A C -0.1180(7) 0.9835(6) -0.0575(6) 0.0259(14) Uani 1 1 d . . . . .
H9A H -0.063202 1.031241 -0.035448 0.031 Uiso 1 1 calc R . . . .
C10A C -0.1579(7) 1.0779(7) -0.1870(7) 0.0271(15) Uani 1 1 d . . . . .
C11A C -0.2424(7) 0.9443(7) 0.0570(6) 0.0282(15) Uani 1 1 d . . . . .
H11A H -0.301971 0.898062 0.039578 0.034 Uiso 1 1 calc R . . . .
H11B H -0.299535 1.023655 0.065021 0.034 Uiso 1 1 calc R . . . .
C12A C -0.1921(8) 0.8552(7) 0.1865(6) 0.0304(15) Uani 1 1 d . . . . .
H12A H -0.141922 0.905002 0.209153 0.036 Uiso 1 1 calc R . . . .
H12B H -0.274304 0.827487 0.256760 0.036 Uiso 1 1 calc R . . . .
C13A C -0.0961(7) 0.7356(6) 0.1773(6) 0.0257(14) Uani 1 1 d . . . . .
C14A C 0.0262(7) 0.7833(7) 0.0614(6) 0.0272(14) Uani 1 1 d . . . . .
H14A H 0.071642 0.840833 0.079725 0.033 Uiso 1 1 calc R . . . .
C15A C 0.1301(7) 0.6594(7) 0.0752(7) 0.0318(16) Uani 1 1 d . . . . .
H15A H 0.101343 0.604292 0.042457 0.038 Uiso 1 1 calc R . . . .
H15B H 0.225904 0.680278 0.029430 0.038 Uiso 1 1 calc R . . . .
C16A C 0.1198(9) 0.5953(9) 0.2204(8) 0.044(2) Uani 1 1 d . . . . .
C17A C -0.0082(8) 0.6610(8) 0.2855(7) 0.0302(17) Uani 1 1 d . . . . .
H17A H 0.025637 0.728490 0.299488 0.036 Uiso 1 1 calc R . . . .
C18A C -0.1779(7) 0.6412(7) 0.1704(6) 0.0275(15) Uani 1 1 d . . . . .
H18A H -0.118303 0.558366 0.180892 0.041 Uiso 1 1 calc GR . . . .
H18B H -0.206489 0.678814 0.086035 0.041 Uiso 1 1 calc GR . . . .
H18C H -0.260937 0.626115 0.239833 0.041 Uiso 1 1 calc GR . . . .
C19A C 0.2243(10) 0.5156(9) 0.2772(9) 0.050(2) Uani 1 1 d . . . . .
H19A H 0.212611 0.489673 0.368179 0.060 Uiso 1 1 calc R . . . .
C20A C 0.3572(10) 0.4636(9) 0.2117(9) 0.049(2) Uani 1 1 d . . . . .
C21A C 0.3671(8) 0.4077(8) 0.1189(7) 0.0354(17) Uani 1 1 d . . . . .
H21A H 0.291852 0.395767 0.091300 0.042 Uiso 1 1 calc R . . . .
C22A C 0.5127(12) 0.3742(10) 0.0774(9) 0.063(3) Uani 1 1 d . . . . .
H22A H 0.551610 0.338609 0.014053 0.076 Uiso 1 1 calc R . . . .
C23A C 0.5923(11) 0.4036(10) 0.1487(10) 0.062(3) Uani 1 1 d . . . . .
H23A H 0.690875 0.388052 0.142103 0.075 Uiso 1 1 calc R . . . .
C24A C 0.4944(13) 0.4597(10) 0.2290(10) 0.060(3) Uani 1 1 d . . . . .
H24A H 0.517403 0.490200 0.288958 0.072 Uiso 1 1 calc R . . . .
C25A C 0.3512(13) 0.1791(10) 0.4583(10) 0.065(3) Uani 1 1 d . . . . .
H25A H 0.277654 0.212982 0.510419 0.078 Uiso 1 1 calc R . . . .
C26A C 0.4928(13) 0.1717(13) 0.4569(11) 0.078(3) Uani 1 1 d . . . . .
H26A H 0.533352 0.202340 0.501951 0.094 Uiso 1 1 calc R . . . .
C27A C 0.5654(12) 0.1050(12) 0.3689(14) 0.080(4) Uani 1 1 d . . . . .
H27A H 0.663293 0.080748 0.349811 0.095 Uiso 1 1 calc R . . . .
C28A C 0.4628(18) 0.0837(12) 0.3181(13) 0.095(5) Uani 1 1 d . . . . .
H28A H 0.480641 0.044857 0.257415 0.113 Uiso 1 1 calc R . . . .
C29A C 0.3301(13) 0.1302(11) 0.3731(11) 0.069(3) Uani 1 1 d . . . . .
H29A H 0.242814 0.128921 0.356124 0.083 Uiso 1 1 calc R . . . .
Fe1B Fe 0.56085(9) 0.75524(10) 0.72684(9) 0.0381(3) Uani 1 1 d . . . . .
O1B O 1.3171(5) -0.2947(5) 1.3711(5) 0.0374(13) Uani 1 1 d . . . . .
H1B H 1.241036 -0.322130 1.416332 0.056 Uiso 1 1 calc GR . . . .
O2B O 1.0924(5) 0.6192(5) 0.5414(4) 0.0295(11) Uani 1 1 d . . . . .
H2B H 1.024114 0.596093 0.530975 0.044 Uiso 1 1 calc GR . . . .
C1B C 1.3658(8) -0.0114(7) 1.0677(7) 0.0307(15) Uani 1 1 d . . . . .
H1BA H 1.434412 0.015331 0.990309 0.037 Uiso 1 1 calc R . . . .
C2B C 1.3884(8) -0.1336(7) 1.1628(7) 0.0300(15) Uani 1 1 d . . . . .
H2BA H 1.470331 -0.190371 1.149549 0.036 Uiso 1 1 calc R . . . .
C3B C 1.2913(7) -0.1743(7) 1.2786(7) 0.0278(15) Uani 1 1 d . . . . .
C4B C 1.1713(8) -0.0896(7) 1.2953(6) 0.0291(15) Uani 1 1 d . . . . .
H4B H 1.104989 -0.116197 1.374274 0.035 Uiso 1 1 calc R . . . .
C5B C 1.1470(7) 0.0338(7) 1.1978(7) 0.0286(15) Uani 1 1 d . . . . .
C6B C 1.0142(7) 0.1215(7) 1.2228(7) 0.0323(16) Uani 1 1 d . . . . .
H6BA H 0.995392 0.111148 1.314333 0.039 Uiso 1 1 calc R . . . .
H6BB H 0.934531 0.094100 1.209412 0.039 Uiso 1 1 calc R . . . .
C7B C 1.0245(8) 0.2643(7) 1.1342(6) 0.0302(15) Uani 1 1 d . . . . .
H7BA H 1.091291 0.297791 1.158129 0.036 Uiso 1 1 calc R . . . .
H7BB H 0.932040 0.316408 1.143038 0.036 Uiso 1 1 calc R . . . .
C8B C 1.0748(7) 0.2753(7) 0.9937(6) 0.0273(14) Uani 1 1 d . . . . .
H8B H 1.014380 0.228268 0.976763 0.033 Uiso 1 1 calc R . . . .
C9B C 1.2249(7) 0.2108(7) 0.9757(6) 0.0298(15) Uani 1 1 d . . . . .
H9B H 1.282676 0.263986 0.987415 0.036 Uiso 1 1 calc R . . . .
C10B C 1.2450(7) 0.0752(7) 1.0808(7) 0.0290(15) Uani 1 1 d . . . . .
C11B C 1.2804(9) 0.2178(7) 0.8360(7) 0.0358(17) Uani 1 1 d . . . . .
H11C H 1.228482 0.163944 0.820362 0.043 Uiso 1 1 calc R . . . .
H11D H 1.380201 0.181177 0.827151 0.043 Uiso 1 1 calc R . . . .
C12B C 1.2652(8) 0.3587(7) 0.7326(7) 0.0296(15) Uani 1 1 d . . . . .
H12C H 1.329013 0.409388 0.738810 0.036 Uiso 1 1 calc R . . . .
H12D H 1.292119 0.357491 0.644981 0.036 Uiso 1 1 calc R . . . .
C13B C 1.1147(7) 0.4242(6) 0.7519(6) 0.0261(14) Uani 1 1 d . . . . .
C14B C 1.0692(7) 0.4164(6) 0.8912(6) 0.0246(14) Uani 1 1 d . . . . .
H14B H 1.139184 0.457472 0.903945 0.030 Uiso 1 1 calc R . . . .
C15B C 0.9320(7) 0.5093(7) 0.8894(6) 0.0267(14) Uani 1 1 d . . . . .
H15C H 0.851283 0.465269 0.902884 0.032 Uiso 1 1 calc R . . . .
H15D H 0.915552 0.544238 0.956766 0.032 Uiso 1 1 calc R . . . .
C16B C 0.9574(6) 0.6167(6) 0.7533(6) 0.0226(13) Uani 1 1 d . . . . .
C17B C 1.0914(7) 0.5724(6) 0.6770(6) 0.0255(14) Uani 1 1 d . . . . .
H17B H 1.168530 0.608754 0.685448 0.031 Uiso 1 1 calc R . . . .
C18B C 1.0162(9) 0.3620(8) 0.7167(8) 0.0342(18) Uani 1 1 d . . . . .
H18D H 1.053220 0.364266 0.629081 0.051 Uiso 1 1 calc GR . . . .
H18E H 0.922594 0.411128 0.719819 0.051 Uiso 1 1 calc GR . . . .
H18F H 1.010919 0.271561 0.779091 0.051 Uiso 1 1 calc GR . . . .
C19B C 0.8771(7) 0.7272(7) 0.7026(7) 0.0305(15) Uani 1 1 d . . . . .
H19B H 0.912716 0.781532 0.615629 0.037 Uiso 1 1 calc R . . . .
C20B C 0.7401(8) 0.7784(7) 0.7617(8) 0.0342(16) Uani 1 1 d . . . . .
C21B C 0.6477(8) 0.7139(8) 0.8804(7) 0.0367(17) Uani 1 1 d . . . . .
H21B H 0.667093 0.629006 0.943808 0.044 Uiso 1 1 calc R . . . .
C22B C 0.5245(9) 0.7978(9) 0.8862(8) 0.0418(19) Uani 1 1 d . . . . .
H22B H 0.445961 0.780195 0.955533 0.050 Uiso 1 1 calc R . . . .
C23B C 0.5350(9) 0.9154(9) 0.7704(9) 0.047(2) Uani 1 1 d . . . . .
H23B H 0.464971 0.988041 0.748399 0.057 Uiso 1 1 calc R . . . .
C24B C 0.6677(9) 0.9024(8) 0.6966(9) 0.044(2) Uani 1 1 d . . . . .
H24B H 0.704287 0.966484 0.615459 0.053 Uiso 1 1 calc R . . . .
C25B C 0.6259(10) 0.6508(13) 0.6155(11) 0.070(3) Uani 1 1 d . . . . .
H25B H 0.721081 0.625555 0.585228 0.084 Uiso 1 1 calc R . . . .
C26B C 0.5430(12) 0.7651(14) 0.5520(10) 0.071(3) Uani 1 1 d . . . . .
H26B H 0.572140 0.829449 0.468270 0.085 Uiso 1 1 calc R . . . .
C27B C 0.4084(8) 0.7706(10) 0.6319(8) 0.047(2) Uani 1 1 d . . . . .
H27B H 0.334046 0.839612 0.613148 0.056 Uiso 1 1 calc R . . . .
C28B C 0.4068(8) 0.6546(9) 0.7433(8) 0.042(2) Uani 1 1 d . . . . .
H28B H 0.329331 0.630741 0.812932 0.051 Uiso 1 1 calc R . . . .
C29B C 0.5385(11) 0.5787(11) 0.7359(11) 0.057(3) Uani 1 1 d . . . . .
H29B H 0.564753 0.495407 0.798765 0.068 Uiso 1 1 calc R . . . .
O3 O 0.5288(8) 0.5300(8) 0.4740(7) 0.0593(19) Uani 1 1 d . . . . .
H3A H 0.533846 0.546577 0.538568 0.089 Uiso 1 1 d G . . . .
H3B H 0.498573 0.601120 0.413678 0.089 Uiso 1 1 d G . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Fe1A C20A 1.990(9) . ?
Fe1A C21A 2.034(7) . ?
Fe1A C22A 2.049(10) . ?
Fe1A C23A 2.004(10) . ?
Fe1A C24A 1.976(10) . ?
Fe1A C25A 2.052(10) . ?
Fe1A C26A 2.036(11) . ?
Fe1A C27A 2.074(11) . ?
Fe1A C28A 2.103(12) . ?
Fe1A C29A 2.095(11) . ?
O1A C3A 1.381(9) . ?
O2A C17A 1.425(9) . ?
C1A C2A 1.397(10) . ?
C1A C10A 1.410(10) . ?
C2A C3A 1.376(11) . ?
C3A C4A 1.392(11) . ?
C4A C5A 1.391(10) . ?
C5A C6A 1.512(11) . ?
C5A C10A 1.403(10) . ?
C6A C7A 1.536(10) . ?
C7A C8A 1.523(9) . ?
C8A C9A 1.517(9) . ?
C8A C14A 1.521(9) . ?
C9A C10A 1.524(9) . ?
C9A C11A 1.541(9) . ?
C11A C12A 1.553(9) . ?
C12A C13A 1.519(9) . ?
C13A C14A 1.549(9) . ?
C13A C17A 1.553(10) . ?
C13A C18A 1.537(10) . ?
C14A C15A 1.538(9) . ?
C15A C16A 1.508(11) . ?
C16A C17A 1.528(11) . ?
C16A C19A 1.335(12) . ?
C19A C20A 1.485(13) . ?
C20A C21A 1.453(12) . ?
C20A C24A 1.427(15) . ?
C21A C22A 1.428(14) . ?
C22A C23A 1.468(16) . ?
C23A C24A 1.416(16) . ?
C25A C26A 1.396(17) . ?
C25A C29A 1.412(16) . ?
C26A C27A 1.49(2) . ?
C27A C28A 1.42(2) . ?
C28A C29A 1.410(18) . ?
Fe1B C20B 2.036(7) . ?
Fe1B C21B 2.021(8) . ?
Fe1B C22B 2.042(8) . ?
Fe1B C23B 2.060(9) . ?
Fe1B C24B 2.055(9) . ?
Fe1B C25B 2.026(10) . ?
Fe1B C26B 2.044(9) . ?
Fe1B C27B 2.047(7) . ?
Fe1B C28B 2.049(8) . ?
Fe1B C29B 2.046(11) . ?
O1B C3B 1.356(9) . ?
O2B C17B 1.429(8) . ?
C1B C2B 1.376(10) . ?
C1B C10B 1.404(10) . ?
C2B C3B 1.393(10) . ?
C3B C4B 1.394(11) . ?
C4B C5B 1.399(10) . ?
C5B C6B 1.522(10) . ?
C5B C10B 1.407(9) . ?
C6B C7B 1.523(9) . ?
C7B C8B 1.536(9) . ?
C8B C9B 1.523(10) . ?
C8B C14B 1.541(9) . ?
C9B C10B 1.518(9) . ?
C9B C11B 1.545(10) . ?
C11B C12B 1.546(9) . ?
C12B C13B 1.532(10) . ?
C13B C14B 1.533(9) . ?
C13B C17B 1.536(9) . ?
C13B C18B 1.560(10) . ?
C14B C15B 1.538(9) . ?
C15B C16B 1.526(9) . ?
C16B C17B 1.516(9) . ?
C16B C19B 1.323(10) . ?
C19B C20B 1.479(10) . ?
C20B C21B 1.433(11) . ?
C20B C24B 1.423(11) . ?
C21B C22B 1.391(12) . ?
C22B C23B 1.436(13) . ?
C23B C24B 1.393(12) . ?
C25B C26B 1.399(17) . ?
C25B C29B 1.443(17) . ?
C26B C27B 1.425(13) . ?
C27B C28B 1.399(13) . ?
C28B C29B 1.413(13) . ?

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
C20A Fe1A C21A 42.3(3) . . ?
C20A Fe1A C22A 69.6(4) . . ?
C20A Fe1A C23A 70.7(4) . . ?
C20A Fe1A C25A 108.7(4) . . ?
C20A Fe1A C26A 126.9(5) . . ?
C20A Fe1A C27A 167.7(5) . . ?
C20A Fe1A C28A 150.4(6) . . ?
C20A Fe1A C29A 117.8(4) . . ?
C21A Fe1A C22A 40.9(4) . . ?
C21A Fe1A C25A 127.2(4) . . ?
C21A Fe1A C26A 165.0(4) . . ?
C21A Fe1A C27A 149.6(5) . . ?
C21A Fe1A C28A 115.6(5) . . ?
C21A Fe1A C29A 105.7(4) . . ?
C22A Fe1A C25A 164.0(5) . . ?
C22A Fe1A C27A 118.0(5) . . ?
C22A Fe1A C28A 106.9(5) . . ?
C22A Fe1A C29A 125.9(5) . . ?
C23A Fe1A C21A 71.4(4) . . ?
C23A Fe1A C22A 42.5(5) . . ?
C23A Fe1A C25A 153.2(5) . . ?
C23A Fe1A C26A 117.8(5) . . ?
C23A Fe1A C27A 107.7(5) . . ?
C23A Fe1A C28A 127.5(5) . . ?
C23A Fe1A C29A 164.6(5) . . ?
C24A Fe1A C20A 42.2(4) . . ?
C24A Fe1A C21A 71.6(4) . . ?
C24A Fe1A C22A 70.3(5) . . ?
C24A Fe1A C23A 41.7(5) . . ?
C24A Fe1A C25A 119.8(4) . . ?
C24A Fe1A C26A 106.9(5) . . ?
C24A Fe1A C27A 128.8(5) . . ?
C24A Fe1A C28A 166.4(6) . . ?
C24A Fe1A C29A 152.9(5) . . ?
C25A Fe1A C27A 66.9(5) . . ?
C25A Fe1A C28A 66.2(4) . . ?
C25A Fe1A C29A 39.8(5) . . ?
C26A Fe1A C22A 153.5(5) . . ?
C26A Fe1A C25A 39.9(5) . . ?
C26A Fe1A C27A 42.4(6) . . ?
C26A Fe1A C28A 69.3(6) . . ?
C26A Fe1A C29A 68.6(5) . . ?
C27A Fe1A C28A 39.8(6) . . ?
C27A Fe1A C29A 66.8(5) . . ?
C29A Fe1A C28A 39.2(5) . . ?
C2A C1A C10A 122.4(7) . . ?
C3A C2A C1A 119.4(7) . . ?
O1A C3A C4A 117.0(7) . . ?
C2A C3A O1A 123.6(7) . . ?
C2A C3A C4A 119.4(6) . . ?
C5A C4A C3A 121.4(7) . . ?
C4A C5A C6A 118.0(6) . . ?
C4A C5A C10A 120.4(7) . . ?
C10A C5A C6A 121.6(6) . . ?
C5A C6A C7A 114.1(6) . . ?
C8A C7A C6A 110.0(6) . . ?
C9A C8A C7A 110.1(6) . . ?
C9A C8A C14A 108.9(6) . . ?
C14A C8A C7A 110.7(6) . . ?
C8A C9A C10A 112.1(6) . . ?
C8A C9A C11A 111.9(5) . . ?
C10A C9A C11A 114.8(6) . . ?
C1A C10A C9A 122.5(6) . . ?
C5A C10A C1A 116.8(7) . . ?
C5A C10A C9A 120.6(6) . . ?
C9A C11A C12A 111.4(6) . . ?
C13A C12A C11A 111.7(5) . . ?
C12A C13A C14A 107.5(5) . . ?
C12A C13A C17A 115.6(6) . . ?
C12A C13A C18A 111.0(6) . . ?
C14A C13A C17A 97.8(5) . . ?
C18A C13A C14A 114.8(5) . . ?
C18A C13A C17A 109.7(6) . . ?
C8A C14A C13A 114.0(5) . . ?
C8A C14A C15A 119.2(6) . . ?
C15A C14A C13A 103.7(6) . . ?
C16A C15A C14A 101.0(5) . . ?
C15A C16A C17A 109.5(6) . . ?
C19A C16A C15A 123.2(7) . . ?
C19A C16A C17A 125.7(7) . . ?
O2A C17A C13A 117.1(6) . . ?
O2A C17A C16A 116.2(7) . . ?
C16A C17A C13A 103.3(6) . . ?
C16A C19A C20A 126.3(8) . . ?
C19A C20A Fe1A 127.1(6) . . ?
C21A C20A Fe1A 70.5(5) . . ?
C21A C20A C19A 124.7(8) . . ?
C24A C20A Fe1A 68.4(6) . . ?
C24A C20A C19A 126.3(9) . . ?
C24A C20A C21A 109.0(8) . . ?
C20A C21A Fe1A 67.2(5) . . ?
C22A C21A Fe1A 70.1(5) . . ?
C22A C21A C20A 106.3(8) . . ?
C21A C22A Fe1A 69.0(5) . . ?
C21A C22A C23A 108.9(9) . . ?
C23A C22A Fe1A 67.1(6) . . ?
C22A C23A Fe1A 70.4(6) . . ?
C24A C23A Fe1A 68.1(6) . . ?
C24A C23A C22A 106.9(9) . . ?
C20A C24A Fe1A 69.4(6) . . ?
C23A C24A Fe1A 70.2(6) . . ?
C23A C24A C20A 108.8(10) . . ?
C26A C25A Fe1A 69.4(6) . . ?
C26A C25A C29A 112.1(11) . . ?
C29A C25A Fe1A 71.8(6) . . ?
C25A C26A Fe1A 70.7(6) . . ?
C25A C26A C27A 104.2(11) . . ?
C27A C26A Fe1A 70.2(7) . . ?
C26A C27A Fe1A 67.5(6) . . ?
C28A C27A Fe1A 71.2(7) . . ?
C28A C27A C26A 108.1(10) . . ?
C27A C28A Fe1A 69.0(7) . . ?
C29A C28A Fe1A 70.1(7) . . ?
C29A C28A C27A 108.3(11) . . ?
C25A C29A Fe1A 68.5(6) . . ?
C28A C29A Fe1A 70.7(7) . . ?
C28A C29A C25A 107.2(12) . . ?
C20B Fe1B C22B 68.1(3) . . ?
C20B Fe1B C23B 68.3(3) . . ?
C20B Fe1B C24B 40.7(3) . . ?
C20B Fe1B C26B 123.3(4) . . ?
C20B Fe1B C27B 161.3(3) . . ?
C20B Fe1B C28B 155.8(3) . . ?
C20B Fe1B C29B 119.4(3) . . ?
C21B Fe1B C20B 41.4(3) . . ?
C21B Fe1B C22B 40.0(3) . . ?
C21B Fe1B C23B 68.7(3) . . ?
C21B Fe1B C24B 68.5(3) . . ?
C21B Fe1B C25B 121.6(4) . . ?
C21B Fe1B C26B 159.1(4) . . ?
C21B Fe1B C27B 157.0(3) . . ?
C21B Fe1B C28B 121.0(3) . . ?
C21B Fe1B C29B 105.3(4) . . ?
C22B Fe1B C23B 41.0(4) . . ?
C22B Fe1B C24B 67.3(4) . . ?
C22B Fe1B C26B 160.0(4) . . ?
C22B Fe1B C27B 123.9(3) . . ?
C22B Fe1B C28B 109.5(3) . . ?
C22B Fe1B C29B 123.6(4) . . ?
C24B Fe1B C23B 39.6(4) . . ?
C25B Fe1B C20B 104.5(4) . . ?
C25B Fe1B C22B 159.0(4) . . ?
C25B Fe1B C23B 156.5(5) . . ?
C25B Fe1B C24B 120.6(5) . . ?
C25B Fe1B C26B 40.2(5) . . ?
C25B Fe1B C27B 69.1(4) . . ?
C25B Fe1B C28B 68.8(4) . . ?
C25B Fe1B C29B 41.5(5) . . ?
C26B Fe1B C23B 123.9(5) . . ?
C26B Fe1B C24B 109.4(5) . . ?
C26B Fe1B C27B 40.8(4) . . ?
C26B Fe1B C28B 67.3(4) . . ?
C26B Fe1B C29B 67.7(5) . . ?
C27B Fe1B C23B 110.2(4) . . ?
C27B Fe1B C24B 126.3(4) . . ?
C27B Fe1B C28B 40.0(4) . . ?
C28B Fe1B C23B 126.7(4) . . ?
C28B Fe1B C24B 162.5(3) . . ?
C29B Fe1B C23B 161.7(4) . . ?
C29B Fe1B C24B 156.0(4) . . ?
C29B Fe1B C27B 68.2(4) . . ?
C29B Fe1B C28B 40.4(4) . . ?
C2B C1B C10B 122.3(6) . . ?
C1B C2B C3B 120.1(7) . . ?
O1B C3B C2B 118.7(7) . . ?
O1B C3B C4B 122.4(6) . . ?
C2B C3B C4B 118.9(7) . . ?
C3B C4B C5B 121.1(6) . . ?
C4B C5B C6B 118.4(6) . . ?
C4B C5B C10B 120.1(7) . . ?
C10B C5B C6B 121.5(6) . . ?
C5B C6B C7B 112.3(6) . . ?
C6B C7B C8B 108.2(6) . . ?
C7B C8B C14B 113.9(6) . . ?
C9B C8B C7B 110.0(6) . . ?
C9B C8B C14B 107.9(5) . . ?
C8B C9B C11B 112.1(6) . . ?
C10B C9B C8B 112.1(6) . . ?
C10B C9B C11B 114.2(6) . . ?
C1B C10B C5B 117.4(6) . . ?
C1B C10B C9B 121.1(6) . . ?
C5B C10B C9B 121.4(6) . . ?
C9B C11B C12B 112.3(6) . . ?
C13B C12B C11B 110.9(6) . . ?
C12B C13B C14B 109.4(6) . . ?
C12B C13B C17B 116.3(6) . . ?
C12B C13B C18B 110.3(6) . . ?
C14B C13B C17B 99.6(5) . . ?
C14B C13B C18B 112.7(6) . . ?
C17B C13B C18B 108.2(6) . . ?
C13B C14B C8B 112.7(5) . . ?
C13B C14B C15B 104.2(5) . . ?
C15B C14B C8B 120.2(6) . . ?
C16B C15B C14B 102.7(5) . . ?
C17B C16B C15B 107.9(5) . . ?
C19B C16B C15B 128.5(6) . . ?
C19B C16B C17B 123.5(6) . . ?
O2B C17B C13B 116.8(6) . . ?
O2B C17B C16B 114.0(5) . . ?
C16B C17B C13B 104.6(5) . . ?
C16B C19B C20B 129.5(7) . . ?
C19B C20B Fe1B 120.0(5) . . ?
C21B C20B Fe1B 68.7(4) . . ?
C21B C20B C19B 129.5(7) . . ?
C24B C20B Fe1B 70.4(5) . . ?
C24B C20B C19B 123.3(7) . . ?
C24B C20B C21B 106.8(7) . . ?
C20B C21B Fe1B 69.9(4) . . ?
C22B C21B Fe1B 70.8(5) . . ?
C22B C21B C20B 107.9(7) . . ?
C21B C22B Fe1B 69.2(4) . . ?
C21B C22B C23B 109.0(7) . . ?
C23B C22B Fe1B 70.2(5) . . ?
C22B C23B Fe1B 68.8(5) . . ?
C24B C23B Fe1B 70.0(5) . . ?
C24B C23B C22B 106.8(7) . . ?
C20B C24B Fe1B 68.9(5) . . ?
C23B C24B Fe1B 70.4(6) . . ?
C23B C24B C20B 109.5(8) . . ?
C26B C25B Fe1B 70.6(6) . . ?
C26B C25B C29B 106.6(8) . . ?
C29B C25B Fe1B 70.0(5) . . ?
C25B C26B Fe1B 69.2(6) . . ?
C25B C26B C27B 109.8(10) . . ?
C27B C26B Fe1B 69.7(5) . . ?
C26B C27B Fe1B 69.5(5) . . ?
C28B C27B Fe1B 70.1(4) . . ?
C28B C27B C26B 106.7(9) . . ?
C27B C28B Fe1B 70.0(5) . . ?
C27B C28B C29B 109.4(8) . . ?
C29B C28B Fe1B 69.7(6) . . ?
C25B C29B Fe1B 68.5(6) . . ?
C28B C29B Fe1B 69.9(6) . . ?
C28B C29B C25B 107.4(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_emel15
_database_code_depnum_ccdc_archive 'CCDC 1842145'
_audit_update_record             
;
2018-05-08 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            E2FeA
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H32 Fe O3'
_chemical_formula_weight         484.39

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   10.3874(9)
_cell_length_b                   11.2015(9)
_cell_length_c                   20.3224(17)
_cell_angle_alpha                90
_cell_angle_beta                 98.921(3)
_cell_angle_gamma                90
_cell_volume                     2336.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5544
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      27.87

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.675
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12871
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.014
_diffrn_reflns_theta_max         28.327
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5790
_reflns_number_gt                5292
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.993

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+6.9000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2243 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.067(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5790
_refine_ls_number_parameters     299
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1577
_refine_ls_wR_factor_gt          0.1511
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.21532(7) 0.49406(8) 0.58556(4) 0.0170(2) Uani 1 1 d . . . . .
O1 O 0.4637(5) 0.3691(4) 0.7176(2) 0.0270(10) Uani 1 1 d . . . . .
C1 C 0.0545(6) 0.3921(5) 0.5934(3) 0.0208(12) Uani 1 1 d . . . . .
H1A H -0.0257 0.3869 0.5593 0.025 Uiso 1 1 calc R U . . .
C2 C 0.1641(8) 0.3193(6) 0.5960(3) 0.0311(15) Uani 1 1 d . . . . .
H2A H 0.1757 0.2525 0.5648 0.037 Uiso 1 1 calc R U . . .
C3 C 0.2586(7) 0.3594(6) 0.6512(3) 0.0272(14) Uani 1 1 d . . . . .
C4 C 0.2038(6) 0.4576(5) 0.6821(3) 0.0193(12) Uani 1 1 d . . . . .
H4A H 0.2465 0.5034 0.7218 0.023 Uiso 1 1 calc R U . . .
C5 C 0.0760(6) 0.4767(5) 0.6466(3) 0.0210(12) Uani 1 1 d . . . . .
H5A H 0.0137 0.5400 0.6562 0.025 Uiso 1 1 calc R U . . .
C6 C 0.1800(7) 0.5942(6) 0.5008(3) 0.0281(14) Uani 1 1 d . . . . .
H6A H 0.0962 0.5959 0.4691 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2836(6) 0.5173(8) 0.4968(3) 0.0343(19) Uani 1 1 d . . . . .
H7A H 0.2878 0.4550 0.4620 0.041 Uiso 1 1 calc R U . . .
C8 C 0.3839(7) 0.5439(9) 0.5524(4) 0.047(2) Uani 1 1 d . . . . .
H8A H 0.4703 0.5033 0.5630 0.056 Uiso 1 1 calc R U . . .
C9 C 0.3378(8) 0.6387(8) 0.5893(4) 0.041(2) Uani 1 1 d . . . . .
H9A H 0.3860 0.6763 0.6306 0.049 Uiso 1 1 calc R U . . .
C10 C 0.2110(8) 0.6685(6) 0.5578(4) 0.0347(17) Uani 1 1 d . . . . .
H10A H 0.1539 0.7319 0.5725 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3914(9) 0.3101(7) 0.6667(4) 0.043(2) Uani 1 1 d . . . . .
C12 C 0.5900(7) 0.3241(6) 0.7383(3) 0.0250(13) Uani 1 1 d . . . . .
C13 C 0.6072(7) 0.2319(6) 0.7842(3) 0.0237(14) Uani 1 1 d . . . . .
H13A H 0.5341 0.1987 0.8005 0.028 Uiso 1 1 calc R U . . .
C14 C 0.7322(6) 0.1877(5) 0.8064(3) 0.0193(11) Uani 1 1 d . . . . .
C15 C 0.7458(6) 0.0857(6) 0.8569(3) 0.0226(12) Uani 1 1 d . . . . .
H15A H 0.7357 0.1180 0.9012 0.027 Uiso 1 1 calc R U . . .
H15B H 0.6748 0.0275 0.8438 0.027 Uiso 1 1 calc R U . . .
C16 C 0.8760(5) 0.0216(4) 0.8623(3) 0.0180(12) Uani 1 1 d . . . . .
H16A H 0.8763 -0.0301 0.8228 0.022 Uiso 1 1 calc R U . . .
H16B H 0.8880 -0.0299 0.9023 0.022 Uiso 1 1 calc R U . . .
C17 C 0.9882(6) 0.1102(5) 0.8669(3) 0.0175(11) Uani 1 1 d . . . . .
H17A H 0.9829 0.1661 0.9047 0.021 Uiso 1 1 calc R U . . .
C18 C 1.1220(6) 0.0506(5) 0.8775(3) 0.0169(11) Uani 1 1 d . . . . .
H18A H 1.1281 0.0037 0.8363 0.020 Uiso 1 1 calc R U . . .
C19 C 1.1583(6) -0.0353(5) 0.9365(3) 0.0232(13) Uani 1 1 d . . . . .
H19A H 1.1191 -0.1151 0.9264 0.028 Uiso 1 1 calc R U . . .
H19B H 1.1294 -0.0038 0.9773 0.028 Uiso 1 1 calc R U . . .
C20 C 1.3093(6) -0.0411(6) 0.9445(3) 0.0264(14) Uani 1 1 d . . . . .
H20A H 1.3483 -0.0260 0.9913 0.032 Uiso 1 1 calc R U . . .
H20B H 1.3378 -0.1207 0.9313 0.032 Uiso 1 1 calc R U . . .
C21 C 1.3516(6) 0.0561(6) 0.8987(3) 0.0270(14) Uani 1 1 d . . . . .
H21A H 1.3628 0.0176 0.8555 0.032 Uiso 1 1 calc R U . . .
C22 C 1.2353(6) 0.1414(5) 0.8853(3) 0.0220(12) Uani 1 1 d . . . . .
C23 C 1.2230(6) 0.2135(6) 0.8204(3) 0.0281(14) Uani 1 1 d . . . . .
H23A H 1.2909 0.2762 0.8249 0.034 Uiso 1 1 calc R U . . .
H23B H 1.2377 0.1600 0.7835 0.034 Uiso 1 1 calc R U . . .
C24 C 1.0883(7) 0.2719(6) 0.8034(4) 0.0301(16) Uani 1 1 d . . . . .
H24A H 1.0796 0.3342 0.8370 0.036 Uiso 1 1 calc R U . . .
H24B H 1.0819 0.3114 0.7595 0.036 Uiso 1 1 calc R U . . .
C25 C 0.9763(6) 0.1832(5) 0.8016(3) 0.0205(12) Uani 1 1 d . . . . .
H25A H 0.9872 0.1245 0.7658 0.025 Uiso 1 1 calc R U . . .
C26 C 0.8407(6) 0.2371(5) 0.7820(3) 0.0211(12) Uani 1 1 d . . . . .
C27 C 0.8198(7) 0.3326(6) 0.7372(3) 0.0268(13) Uani 1 1 d . . . . .
H27A H 0.8924 0.3690 0.7220 0.032 Uiso 1 1 calc R U . . .
C28 C 0.6941(7) 0.3756(6) 0.7142(3) 0.0264(13) Uani 1 1 d . . . . .
H28A H 0.6808 0.4388 0.6827 0.032 Uiso 1 1 calc R U . . .
C29 C 1.2358(7) 0.2248(6) 0.9457(4) 0.0319(15) Uani 1 1 d . . . . .
H29A H 1.3058 0.2838 0.9466 0.048 Uiso 1 1 calc R U . . .
H29B H 1.2502 0.1777 0.9868 0.048 Uiso 1 1 calc R U . . .
H29C H 1.1518 0.2660 0.9421 0.048 Uiso 1 1 calc R U . . .
O2 O 0.4343(8) 0.2305(8) 0.6377(4) 0.092(4) Uani 1 1 d . . . . .
O3 O 1.4732(5) 0.1092(5) 0.9263(3) 0.0460(15) Uani 1 1 d . . . . .
H3A H 1.4822 0.1061 0.9681 0.069 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C3 2.017(6) . ?
Fe1 C4 2.025(6) . ?
Fe1 C10 2.032(7) . ?
Fe1 C6 2.041(6) . ?
Fe1 C2 2.048(7) . ?
Fe1 C8 2.049(7) . ?
Fe1 C1 2.050(6) . ?
Fe1 C7 2.054(6) . ?
Fe1 C9 2.054(7) . ?
Fe1 C5 2.056(5) . ?
O1 C11 1.354(9) . ?
O1 C12 1.408(8) . ?
C1 C2 1.395(9) . ?
C1 C5 1.429(9) . ?
C2 C3 1.442(10) . ?
C3 C4 1.428(8) . ?
C3 C11 1.474(10) . ?
C4 C5 1.425(8) . ?
C6 C7 1.391(11) . ?
C6 C10 1.423(10) . ?
C7 C8 1.443(10) . ?
C8 C9 1.425(13) . ?
C9 C10 1.412(12) . ?
C11 O2 1.192(9) . ?
C12 C28 1.380(10) . ?
C12 C13 1.384(9) . ?
C13 C14 1.399(9) . ?
C14 C26 1.413(9) . ?
C14 C15 1.526(8) . ?
C15 C16 1.520(8) . ?
C16 C17 1.522(7) . ?
C17 C18 1.527(8) . ?
C17 C25 1.546(8) . ?
C18 C19 1.538(8) . ?
C18 C22 1.544(8) . ?
C19 C20 1.553(9) . ?
C20 C21 1.539(9) . ?
C21 O3 1.430(8) . ?
C21 C22 1.532(9) . ?
C22 C23 1.535(8) . ?
C22 C29 1.543(9) . ?
C23 C24 1.534(10) . ?
C24 C25 1.526(9) . ?
C25 C26 1.527(9) . ?
C26 C27 1.400(9) . ?
C27 C28 1.402(10) . ?

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
C3 Fe1 C4 41.4(2) . . ?
C3 Fe1 C10 153.5(3) . . ?
C4 Fe1 C10 117.4(3) . . ?
C3 Fe1 C6 164.0(3) . . ?
C4 Fe1 C6 154.0(3) . . ?
C10 Fe1 C6 40.9(3) . . ?
C3 Fe1 C2 41.5(3) . . ?
C4 Fe1 C2 69.6(3) . . ?
C10 Fe1 C2 162.3(3) . . ?
C6 Fe1 C2 126.7(3) . . ?
C3 Fe1 C8 107.9(3) . . ?
C4 Fe1 C8 123.7(3) . . ?
C10 Fe1 C8 68.3(4) . . ?
C6 Fe1 C8 67.9(3) . . ?
C2 Fe1 C8 122.9(4) . . ?
C3 Fe1 C1 68.4(3) . . ?
C4 Fe1 C1 69.0(3) . . ?
C10 Fe1 C1 125.0(3) . . ?
C6 Fe1 C1 109.3(3) . . ?
C2 Fe1 C1 39.8(3) . . ?
C8 Fe1 C1 157.8(3) . . ?
C3 Fe1 C7 127.1(3) . . ?
C4 Fe1 C7 163.0(3) . . ?
C10 Fe1 C7 68.3(3) . . ?
C6 Fe1 C7 39.7(3) . . ?
C2 Fe1 C7 110.0(3) . . ?
C8 Fe1 C7 41.2(3) . . ?
C1 Fe1 C7 122.4(3) . . ?
C3 Fe1 C9 119.5(3) . . ?
C4 Fe1 C9 104.6(3) . . ?
C10 Fe1 C9 40.4(3) . . ?
C6 Fe1 C9 68.1(3) . . ?
C2 Fe1 C9 156.8(3) . . ?
C8 Fe1 C9 40.7(4) . . ?
C1 Fe1 C9 160.7(3) . . ?
C7 Fe1 C9 68.7(3) . . ?
C3 Fe1 C5 68.6(3) . . ?
C4 Fe1 C5 40.9(2) . . ?
C10 Fe1 C5 105.7(3) . . ?
C6 Fe1 C5 120.7(3) . . ?
C2 Fe1 C5 68.2(3) . . ?
C8 Fe1 C5 160.3(3) . . ?
C1 Fe1 C5 40.7(2) . . ?
C7 Fe1 C5 155.9(3) . . ?
C9 Fe1 C5 122.8(3) . . ?
C11 O1 C12 115.7(5) . . ?
C2 C1 C5 109.2(6) . . ?
C2 C1 Fe1 70.0(4) . . ?
C5 C1 Fe1 69.9(3) . . ?
C1 C2 C3 107.5(6) . . ?
C1 C2 Fe1 70.2(4) . . ?
C3 C2 Fe1 68.1(4) . . ?
C4 C3 C2 108.2(6) . . ?
C4 C3 C11 128.2(6) . . ?
C2 C3 C11 123.4(6) . . ?
C4 C3 Fe1 69.6(3) . . ?
C2 C3 Fe1 70.4(4) . . ?
C11 C3 Fe1 121.8(6) . . ?
C5 C4 C3 107.2(5) . . ?
C5 C4 Fe1 70.7(3) . . ?
C3 C4 Fe1 69.0(3) . . ?
C4 C5 C1 107.9(5) . . ?
C4 C5 Fe1 68.4(3) . . ?
C1 C5 Fe1 69.4(3) . . ?
C7 C6 C10 109.3(6) . . ?
C7 C6 Fe1 70.6(4) . . ?
C10 C6 Fe1 69.2(4) . . ?
C6 C7 C8 107.3(7) . . ?
C6 C7 Fe1 69.7(3) . . ?
C8 C7 Fe1 69.2(4) . . ?
C9 C8 C7 107.8(7) . . ?
C9 C8 Fe1 69.8(4) . . ?
C7 C8 Fe1 69.6(4) . . ?
C10 C9 C8 107.7(7) . . ?
C10 C9 Fe1 69.0(4) . . ?
C8 C9 Fe1 69.5(5) . . ?
C9 C10 C6 107.9(7) . . ?
C9 C10 Fe1 70.6(4) . . ?
C6 C10 Fe1 69.9(4) . . ?
O2 C11 O1 122.5(7) . . ?
O2 C11 C3 125.7(7) . . ?
O1 C11 C3 111.7(6) . . ?
C28 C12 C13 121.6(6) . . ?
C28 C12 O1 119.3(6) . . ?
C13 C12 O1 119.0(6) . . ?
C12 C13 C14 119.9(6) . . ?
C13 C14 C26 119.9(5) . . ?
C13 C14 C15 117.8(5) . . ?
C26 C14 C15 122.2(5) . . ?
C16 C15 C14 113.0(5) . . ?
C15 C16 C17 111.1(4) . . ?
C16 C17 C18 113.3(4) . . ?
C16 C17 C25 109.5(5) . . ?
C18 C17 C25 107.6(5) . . ?
C17 C18 C19 119.5(5) . . ?
C17 C18 C22 112.9(5) . . ?
C19 C18 C22 104.0(5) . . ?
C18 C19 C20 103.2(5) . . ?
C21 C20 C19 106.6(5) . . ?
O3 C21 C22 115.8(6) . . ?
O3 C21 C20 112.0(5) . . ?
C22 C21 C20 104.9(5) . . ?
C21 C22 C23 116.0(5) . . ?
C21 C22 C29 109.3(5) . . ?
C23 C22 C29 110.8(5) . . ?
C21 C22 C18 100.1(5) . . ?
C23 C22 C18 107.4(5) . . ?
C29 C22 C18 112.9(5) . . ?
C24 C23 C22 111.6(5) . . ?
C25 C24 C23 113.2(6) . . ?
C24 C25 C26 114.7(5) . . ?
C24 C25 C17 111.4(5) . . ?
C26 C25 C17 112.4(5) . . ?
C27 C26 C14 118.4(6) . . ?
C27 C26 C25 121.0(6) . . ?
C14 C26 C25 120.5(5) . . ?
C26 C27 C28 121.4(6) . . ?
C12 C28 C27 118.6(6) . . ?

_refine_diff_density_max         1.417
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.101

_shelxl_version_number           2013-3

